Crystal Growth & Design最新文献

{"title":"Crystal Engineering in Oligorylenes: The Quest for Optimized Crystal Packing and Enhanced Charge Transport","authors":"Rahul Meena,&nbsp;Priya Pandey,&nbsp;Caterina Zuffa,&nbsp;Petr Brázda,&nbsp;Erika Samolova,&nbsp;Nemo McIntosh,&nbsp;Martina Volpi,&nbsp;Federico Modesti,&nbsp;Christos Gatsios,&nbsp;Nicholas Turetta,&nbsp;Luca Catalano,&nbsp;Wookjin Choi,&nbsp;Shu Seki,&nbsp;Jérôme Cornil,&nbsp;Peter Erk,&nbsp;Norbert Koch,&nbsp;Paolo Samorì,&nbsp;Lucia Maini,&nbsp;Guillaume Schweicher* and Yves Geerts*,&nbsp;","doi":"10.1021/acs.cgd.5c0014510.1021/acs.cgd.5c00145","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00145https://doi.org/10.1021/acs.cgd.5c00145","url":null,"abstract":"<p >The crystal structures of organic semiconductors are critical when they are integrated into optoelectronic devices, such as organic field-effect transistors (OFETs). In this study, we introduce a crystal engineering approach that leverages weak, nondirectional dispersion forces and steric effects, working together to govern the molecular packing. We investigated how the substitution at the peri-position affects the crystal structure in a series of oligorylene molecules. Upon elucidation of the crystal structures, we found a distinct difference between symmetrical and unsymmetrical derivatives. The unsymmetrical derivatives are prone to forming a sandwich herringbone (SHB) motif, while symmetrical derivatives exhibit a typical herringbone (HB) motif. In most of the rylene derivatives, substitutions at the peri-position triggered an “end-to-face” orientation within the HB structure, rather than an “edge-to-face” orientation, which occurs more often. Results from the Hirschfeld surface analysis provide evidence that the “end-to-face” orientation promotes C–H–π interactions between terminal methyl groups and the π-core of the molecules. While these C–H_methyl---π interactions contribute to the overall stability of the packing structure, they remain ineffective in enhancing the charge transport properties. In contrast, a particular derivative, tetramethyl perylene (<b>TMP</b>), exhibits a HB structure with an edge-to-face orientation, promoting both C–H---π and π---π interactions. These interactions are crucial for improving the charge carrier mobility, as evidenced by mobility values. For <b>TMP</b>, we could obtain the mobility value of 0.05 cm² V^–1 s^–1 in OFETs, whereas a slightly higher mobility of 0.2 cm² V^–1 s^–1 was observed with Field-Induced Time-Resolved Microwave conductivity (FI-TRMC) technique.</p><p >A crystal engineering approach leveraging steric effects and dispersion interactions tunes packing motifs in symmetrical and unsymmetrical oligorylenes, suggesting a relationship between molecular symmetry, crystal structure, and charge carrier mobility.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"3087–3099 3087–3099"},"PeriodicalIF":3.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00145","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Earth Alkali Oxalates for Heat Storage: Linking Crystal Structure to (Ir)reversible (De)hydration","authors":"Joey Aarts*,&nbsp;Caroline Kirk,&nbsp;Olaf Adan and Henk Huinink,&nbsp;","doi":"10.1021/acs.cgd.5c0015010.1021/acs.cgd.5c00150","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00150https://doi.org/10.1021/acs.cgd.5c00150","url":null,"abstract":"<p >A promising candidate for thermochemical energy storage (TCES) is calcium oxalate. As calcium oxalate is part of the earth alkali oxalate group, other earth alkali oxalates such as magnesium oxalate, strontium oxalate, and barium oxalate are investigated for their applicability in thermochemical energy storage. It is observed that only calcium oxalate shows reversible (de)hydration behavior whereas as magnesium oxalate, strontium oxalate, and barium oxalate show irreversible behavior; rehydration is not possible. The irreversible behavior is linked to the crystal structures of the materials. Calcium oxalate remains in an open structure during dehydration whereas magnesium oxalate, strontium oxalate, and barium oxalate transition into dense network structures, hindering the access of water vapor into the material. This work opens the horizon to explore other metal oxalates and find a solution to the irreversibility challenges addressed in this work.</p><p >A promising candidate for thermochemical energy storage is calcium oxalate. As calcium oxalate is part of the earth alkali oxalate group, other earth alkali oxalates such as magnesium oxalate, strontium oxalate, and barium oxalate are investigated for their applicability in thermochemical energy storage.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"3110–3118 3110–3118"},"PeriodicalIF":3.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00150","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mild Hydrothermal Crystal Growth of Two Luminescing Uranyl Phosphates Exhibiting an Autunite-Type Sheet Structure","authors":"Gopabandhu Panigrahi,&nbsp;Mark D. Smith and Hans-Conrad zur Loye*,&nbsp;","doi":"10.1021/acs.cgd.5c0029210.1021/acs.cgd.5c00292","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00292https://doi.org/10.1021/acs.cgd.5c00292","url":null,"abstract":"<p >Two new layered uranyl phosphate compounds, K(UO₂)PO₄(H₂O)₃ and Na(UO₂)PO₄(H₂O)_1.52, crystallizing in an autunite-type sheet structure, were successfully synthesized as both single-crystals and polycrystalline powders under mild hydrothermal conditions. The compound K(UO₂)PO₄(H₂O)₃ crystallizes in the tetragonal crystal system with the space group <i>P</i>4/<i>ncc</i>, exhibiting lattice parameters of <i>a</i> = <i>b</i> = 6.99320(7) Å and <i>c</i> = 17.8389(3) Å. Similarly, Na(UO₂)PO₄(H₂O)_1.52 also crystallizes in the tetragonal crystal system, however, in the space group <i>P</i>4/<i>nmm</i> and exhibits lattice parameters of <i>a</i> = <i>b</i> = 6.9787 Å and <i>c</i> = 8.6303(17) Å. Both compounds adopt layered structures, a characteristic feature of uranyl phosphates, and exhibit intense green fluorescence typical for uranyl-containing materials. The infrared spectroscopy, photoluminescence, and scintillation properties of these compounds were investigated.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"3229–3237 3229–3237"},"PeriodicalIF":3.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Engineering in Oligorylenes: The Quest for Optimized Crystal Packing and Enhanced Charge Transport.","authors":"Rahul Meena, Priya Pandey, Caterina Zuffa, Petr Brázda, Erika Samolova, Nemo McIntosh, Martina Volpi, Federico Modesti, Christos Gatsios, Nicholas Turetta, Luca Catalano, Wookjin Choi, Shu Seki, Jérôme Cornil, Peter Erk, Norbert Koch, Paolo Samorì, Lucia Maini, Guillaume Schweicher, Yves Geerts","doi":"10.1021/acs.cgd.5c00145","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00145","url":null,"abstract":"<p><p>The crystal structures of organic semiconductors are critical when they are integrated into optoelectronic devices, such as organic field-effect transistors (OFETs). In this study, we introduce a crystal engineering approach that leverages weak, nondirectional dispersion forces and steric effects, working together to govern the molecular packing. We investigated how the substitution at the peri-position affects the crystal structure in a series of oligorylene molecules. Upon elucidation of the crystal structures, we found a distinct difference between symmetrical and unsymmetrical derivatives. The unsymmetrical derivatives are prone to forming a sandwich herringbone (SHB) motif, while symmetrical derivatives exhibit a typical herringbone (HB) motif. In most of the rylene derivatives, substitutions at the peri-position triggered an \"end-to-face\" orientation within the HB structure, rather than an \"edge-to-face\" orientation, which occurs more often. Results from the Hirschfeld surface analysis provide evidence that the \"end-to-face\" orientation promotes C-H-π interactions between terminal methyl groups and the π-core of the molecules. While these C-H_methyl---π interactions contribute to the overall stability of the packing structure, they remain ineffective in enhancing the charge transport properties. In contrast, a particular derivative, tetramethyl perylene (<b>TMP</b>), exhibits a HB structure with an edge-to-face orientation, promoting both C-H---π and π---π interactions. These interactions are crucial for improving the charge carrier mobility, as evidenced by mobility values. For <b>TMP</b>, we could obtain the mobility value of 0.05 cm² V^-1 s^-1 in OFETs, whereas a slightly higher mobility of 0.2 cm² V^-1 s^-1 was observed with Field-Induced Time-Resolved Microwave conductivity (FI-TRMC) technique.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"3087-3099"},"PeriodicalIF":3.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12063044/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143951427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Navigating Solid-Form Screening Using In Silico Methods Validated with Experimental Data for a Drug-like Molecule","authors":"Anantha Rajmohan Muthusamy*,&nbsp;Diwakar Chauhan*,&nbsp;Arvind Kumar Jain,&nbsp;Meenakshi Sundaram Somasundaram and Amit Singh,&nbsp;","doi":"10.1021/acs.cgd.4c0174010.1021/acs.cgd.4c01740","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01740https://doi.org/10.1021/acs.cgd.4c01740","url":null,"abstract":"<p >We investigated the polymorphism of Ziritaxestat (ZTS) by combining sophisticated computational prediction models with experimental crystallization techniques. In order to forecast a stable amorphous state, we developed an improved neural network model. We performed conformational energy calculations using a potential energy scan (PES) and COSMO-RS-predicted activity coefficients to identify a low-energy conformer that could be experimentally obtained in a stable anhydrous form. The predictions of solubility trends in various solvents using COSMO-RS were consistent with the experimental solubility. Using the COSMO-RS function, the solvate probability was predicted. Additionally, the COSMOtherm contact probability calculations predicted the solvation site, while the COSMO BP-TZVPD-FINE level theory determined the hydrogen bonding energy for the solvates and hydrates. We further obtained the hydrate and solvate systems through experimentation. We validated these in silico methods, further approving the proof of concept. With our diverse methodology, we were able to create a nonsolvated crystal form, four different hydrate polymorphs, and various solvates. All novel forms of ZTS (Form A, Form B, Form C, Form D, Form E, Form F, and amorphous) were thoroughly characterized by PXRD, DSC, TGA, NMR, and DVS techniques, among others. The close agreement between calculated conformations and experimental data was proven by single-crystal structure analysis. In this work, we validated the computationally designed algorithms with experimental results to efficiently search for anhydrous, solvates, hydrates, solvate-hydrate, and amorphous forms. This integrated synergistic computational–experimental approach resulted in maximum polymorph search and minimized the polymorphic risk.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"2970–2985 2970–2985"},"PeriodicalIF":3.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Control of Hydroxyapatite Mineralization in an Orthogonal Diffusion System","authors":"Young Shin Cho,&nbsp;Chae Mi Heo,&nbsp;Denis Gebauer* and Sung Ho Yang*,&nbsp;","doi":"10.1021/acs.cgd.5c0002010.1021/acs.cgd.5c00020","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00020https://doi.org/10.1021/acs.cgd.5c00020","url":null,"abstract":"<p >Mineralization of hydroxyapatite has been under intense investigation to obtain a better understanding of the formation of vertebrate bones and teeth. Indeed, the precise mechanism underlying the in vitro chemical synthesis of hydroxyapatite in neutral or acidic solutions remains poorly understood. Here, we report the precipitation of hydroxyapatite under physiological conditions, introducing a hydrogel-based diffusion method. In this system, the fluxes of calcium and hydroxyl ions occur perpendicular to the agarose hydrogel containing hydrogen phosphate ions. This results in a 2-dimensional variation of the concentrations of the constituent ions in the hydrogel. Notably, flake-like hydroxyapatite is only observed in cases where the supply of ions is balanced at slightly acidic pH. Hydroxyapatite can be formed via two pathways depending on the local pH at an early stage of mineralization, that is, via an acidic or basic route. In the former route, the mineralization of hydroxyapatite starts with dicalcium phosphate dihydrate over transient amorphous calcium phosphate. Growth of hydroxyapatite crystals on the surface of amorphous calcium phosphate is also possible when accompanied by an additional calcium ion supply in the basic route. Our observations provide novel insights into the potential roles of ion supply in hydroxyapatite biomineralization, strongly suggesting that acidic and basic amorphous calcium phosphate occur on separate crystallization pathways.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"2960–2969 2960–2969"},"PeriodicalIF":3.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Temperature- and Solvent-Induced Multistep Single-Crystal to Single-Crystal Conversions of Mn(II) Complexes with Diverse Magnetic Properties","authors":"Xiaofang Hao,&nbsp;Yu-Xia Wang*,&nbsp;Yue Yang,&nbsp;Zhenjun Song*,&nbsp;Xiaofang Dong,&nbsp;Shen Wang,&nbsp;Yulu Liang,&nbsp;Licun Li and Peng Cheng*,&nbsp;","doi":"10.1021/acs.cgd.5c0008810.1021/acs.cgd.5c00088","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00088https://doi.org/10.1021/acs.cgd.5c00088","url":null,"abstract":"<p >A series of Mn(II) complexes, namely, {(H-2-MI)₂[Mn(C₅O₅)₂]}_n (<b>1</b>), (H-2-MI)₂[Mn(C₅O₅)₂(H₂O)₂] (<b>2</b>), [Mn(C₅O₅)(CH₃OH)₂(H₂O)]_n (<b>3</b>), [Mn(H₂O)₃(C₅O₅)]_n (<b>4</b>), and [Mn(2-MI)(C₅O₅)(H₂O)₂]_n (<b>5</b>), (2-MI = 2-methylimidazole, H₂C₅O₅ = croconic acid), was obtained through a series of multistep single-crystal to single-crystal conversions by modulating external conditions. Notably, <b>1</b> and <b>2</b> demonstrate reversible interconversion driven by temperature variations, whereas interconversions among <b>2</b>, <b>3</b>, <b>4</b>, and <b>5</b> are achieved by altering solvent environment. To assess the feasibility of these conversions, crystal free energy and ligand binding energy calculations were performed to elucidate the underlying mechanism driving the pronounced structural changes, which involve the breaking and reformation of coordination bonds. The conversion mechanism of <b>1</b> and <b>2</b> is related to free energy, the dispersion-corrected DFT+U calculation shows a 21.075 eV increase in free energy during the conversion. The spontaneous crystal transformations within <b>2</b>, <b>3</b>, <b>4</b>, and <b>5</b> are consistent with the ligand binding energy trend. Magnetic measurements were conducted on the stable crystals of <b>2</b>, <b>4</b>, and <b>5</b>. Interestingly, as Mn(II) complexes, <b>2</b> exhibited field-induced slow magnetic relaxation behaviors, whereas <b>4</b> and <b>5</b> displayed no magnetic relaxation dynamics. Further research shows that this slow magnetic relaxation originates from the phonon bottleneck process. The difference of magnetic properties comes from the difference of dimensions and geometric configuration.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"2792–2797 2792–2797"},"PeriodicalIF":3.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of OH and F Substitution in Benzoic Acid Coformers on the Solubility and Permeability of Fluorinated Drug Roflumilast","authors":"Shruti Sangwan,&nbsp;Abhijit Garai and Ashwini K. Nangia*,&nbsp;","doi":"10.1021/acs.cgd.5c0019110.1021/acs.cgd.5c00191","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00191https://doi.org/10.1021/acs.cgd.5c00191","url":null,"abstract":"<p >Roflumilast (RML), a difluoromethyl and dichlorophenyl group-containing drug, is a selective phosphodiesterase-4 inhibitor (PDE-4). It is prescribed to mitigate the risk of exacerbations in patients with severe chronic obstructive pulmonary disease and to address plaque psoriasis. The presence of the F atom in drugs and intermolecular interactions and weak hydrogen bonds of fluorine are a contemporary theme in crystal engineering of pharmaceutical cocrystals. The aim of this study is to examine the effect of H ↔ F ↔ OH exchange in coformer molecules and their effect on hydrogen bonding and crystal packing. Three cocrystals of RML were successfully crystallized with 4-hydroxybenzoic acid (4HBA), 4-fluorobenzoic acid (4FBA, H ↔ F), and 3-fluoro-4-hydroxybenzoic acid (3F-4HBA, H ↔ F and F ↔ OH). Their X-ray crystal structures were analyzed for hydrogen bonding synthons and weak intermolecular interactions, notably involving the less common F atom. The presence of an amide tape supramolecular synthon of the N–H···O hydrogen bond along with an auxiliary Cl···O interaction is observed between RML molecules. The crystal structures of RML-4HBA and RML-3F-4HBA contain a Cl···O–(H) halogen bond, while in RML-4FBA, it is replaced by a Cl···F–(C) interaction, indicating OH ↔ F mimicry in cocrystal design. The solubility and dissolution rate of RML were investigated in a physiological environment to show that the cocrystal form exhibited an improved solubility and dissolution rate compared to pure RML. The fluoro coformers enhance drug bioavailability and membrane permeation.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"3137–3152 3137–3152"},"PeriodicalIF":3.2,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Shape Factors of Form I Paracetamol","authors":"Mayank Vashishtha,&nbsp;Juntao Li,&nbsp;Mahmoud Ranjbar,&nbsp;Srinivas Gadipelli,&nbsp;Paul R Shearing,&nbsp;Gavin Walker and K Vasanth Kumar*,&nbsp;","doi":"10.1021/acs.cgd.5c0000510.1021/acs.cgd.5c00005","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00005https://doi.org/10.1021/acs.cgd.5c00005","url":null,"abstract":"<p >In this work, we report the new protocols that are developed to determine the shape factors of Form I paracetamol crystals using a combination of techniques that rely on the state-of-the-art X-ray computed tomography and Morphologi G3. The determined shape factors successfully predicted the crystal growth rate of paracetamol in 2-propanol and the length of the crystals growing in the supersaturated solution.</p><p >X-ray computed tomography and optical microscopy can be effectively combined to predict crystal shape factors with reasonable accuracy.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"2784–2791 2784–2791"},"PeriodicalIF":3.2,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Shape Factors of Form I Paracetamol.","authors":"Mayank Vashishtha, Juntao Li, Mahmoud Ranjbar, Srinivas Gadipelli, Paul R Shearing, Gavin Walker, K Vasanth Kumar","doi":"10.1021/acs.cgd.5c00005","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00005","url":null,"abstract":"<p><p>In this work, we report the new protocols that are developed to determine the shape factors of Form I paracetamol crystals using a combination of techniques that rely on the state-of-the-art X-ray computed tomography and Morphologi G3. The determined shape factors successfully predicted the crystal growth rate of paracetamol in 2-propanol and the length of the crystals growing in the supersaturated solution.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 9","pages":"2784-2791"},"PeriodicalIF":3.2,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12063038/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143951183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}