Journal of Chemical Crystallography最新文献_第10页

Synthesis and Characterisation of Iodobismuthates Containing N-substituted 1,4-Diazabicyclo[2.2.2]octane 含n -取代1,4-重氮杂环[2.2.2]辛烷的碘铋酸盐的合成与表征

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-07-23 DOI: 10.1007/s10870-022-00957-x

Yunhe Cai, Ann M. Chippindale, Paz Vaqueiro

{"title":"Synthesis and Characterisation of Iodobismuthates Containing N-substituted 1,4-Diazabicyclo[2.2.2]octane","authors":"Yunhe Cai, Ann M. Chippindale, Paz Vaqueiro","doi":"10.1007/s10870-022-00957-x","DOIUrl":"10.1007/s10870-022-00957-x","url":null,"abstract":"Two new hybrid iodobismuthates, [C8H17N2][C10H22N2][BiI6] (1) and [C6H12N2]0.5[C10H22N2]3.5[Bi2I10][Bi2I9] (2), have been prepared by solvothermal synthesis in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) and ethanol. Both compounds have been characterized by single-crystal and powder X-ray diffraction, infrared and UV–Vis spectroscopies and thermogravimetric analysis. Structure determination reveals that the crystal structure of 1 contains mononuclear [BiI6]3− anions, whilst 2 contains an unusual combination of dinuclear anions, [Bi2I9]3− and [Bi2I10]4−, consisting of two edge- and two face-sharing [BiI6]3− octahedra, respectively. Mono- and diethylated derivatives of DABCO, which are formed in situ under solvothermal conditions, act as countercations and are located between the discrete anions. The optical band gaps of 1 and 2, which are 2.29(1) and 2.03(2) eV respectively, are consistent with the red color of these compounds, and are comparable to the band gaps measured for other iodobismuthates containing discrete anions.Two new iodobismuthates, [C8H17N2][C10H22N2][BiI6] (1) and [C6H12N2]0.5[C10H22N2]3.5[Bi2I10][Bi2I9] (2), have been synthesized under solvothermal conditions, and their crystal structures determined by single-crystal X-ray diffraction.","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"167 - 176"},"PeriodicalIF":0.8,"publicationDate":"2022-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00957-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4893530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hydrothermal Preparation, Crystal Structure, Properties of Co(II) Complex Containing Mixed Ligands with 5-(Bis-Carboxymethyl-Amino)-Isophthalic Acid and 1,10-Phenanthroline 含5-(双羧基甲基氨基)-间苯二甲酸和1,10-邻菲罗啉混合配体的Co(II)配合物的水热制备、晶体结构和性质

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-07-05 DOI: 10.1007/s10870-022-00956-y

Zhi-Qiang Yi, Wei Huang, Ruo-Lan Liu, Fei Chen, Yu-Tao Hu, Zi-Yang Wang, Xiu-Guang Yi

{"title":"Hydrothermal Preparation, Crystal Structure, Properties of Co(II) Complex Containing Mixed Ligands with 5-(Bis-Carboxymethyl-Amino)-Isophthalic Acid and 1,10-Phenanthroline","authors":"Zhi-Qiang Yi, Wei Huang, Ruo-Lan Liu, Fei Chen, Yu-Tao Hu, Zi-Yang Wang, Xiu-Guang Yi","doi":"10.1007/s10870-022-00956-y","DOIUrl":"10.1007/s10870-022-00956-y","url":null,"abstract":"<div>A novel Co(II) complex [Co4(HL)2Phen2(H2O)10]·20(H2O) (HL = 5-(Bis-carboxymethyl-amino)-isophthalic acid; Phen = 1,10-Phenanthroline) was synthesized by hydrothermal methods, and its crystal structure was determined by single-crystal X-ray diffraction. The title complex crystallized in the monoclinic space group C2/c as an isolated tetranuclear structure. The strong π···π stacking, hydrogen bonding and van de Waals attractions produce 3D supramolecular structure. A series of properties of the title complex were tested by solid-state photoluminescence, CIE analysis and solid-state diffuse reflectance. The results show that the title complex is blue light emitter, CIE (0.2172, 0.5581) and has an energy bandwidth of 2.33 eV.<h3>Graphical Abstract</h3>A novel monoclinic space group C2/c complex of [Co4(L)2Phen2(H2O)10]·20(H2O) (HL = 5-(Bis-carboxymethyl-amino)-isophthalic acid; Phen = 1,10-Phenanthroline) was synthesized by hydrothermal methods, and a series of properties of the complex were tested by solid-state photoluminescence, CIE analysis and solid-state diffuse reflectance, which results show that the title complex is blue light emitter, CIE (0.2172, 0.5581) and has an energy bandwidth of 2.33 eV.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"159 - 166"},"PeriodicalIF":0.8,"publicationDate":"2022-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4212368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solvothermal Synthesis and Characterization of One-Dimensional [Mn(en)3]CdSb2Se5 一维[Mn(en)3]CdSb2Se5的溶剂热合成及表征

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-07-04 DOI: 10.1007/s10870-022-00953-1

Lirong Zhang, Feiyan Qi, Muge Shele, E. Namila, Liming Qi, Menghe Baiyin

{"title":"Solvothermal Synthesis and Characterization of One-Dimensional [Mn(en)3]CdSb2Se5","authors":"Lirong Zhang, Feiyan Qi, Muge Shele, E. Namila, Liming Qi, Menghe Baiyin","doi":"10.1007/s10870-022-00953-1","DOIUrl":"10.1007/s10870-022-00953-1","url":null,"abstract":"<div>One quaternary selenidoantimonate of [Mn(en)3]CdSb2Se5 (1) (en = ethylenediamine) was prepared under 1,2-propanediamine condition by mild solvothermal method. Single-crystal X-ray diffraction analysis reveals that compound 1 crystallizes in the monoclinic space group C2/c. Its structure consists of infinite 1D [CdSb2Se5]n2n− anionic chains and [Mn(en)3]2+ cations. Meanwhile, “Z” shaped eight-membered [Cd2Sb2Se4] and six-membered [CdSb2Se3] rings are alternately found. As estimated from UV–Vis absorption spectrum, the band gap of 1 is 2.58 eV. Compound 1 also showed rapid response and excellent reproducibility based on photoelectric test. In addition, the magnetic and other properties of 1 were studied.<h3>Graphical Abstract</h3>The manuscript describes the synthesis, crystal structure, single-crystal X-ray diffraction, elemental analysis, photoelectric response, thermogravimetric analysis, magnetic properties, infrared spectroscopy and UV-Vis diffuse reflectance spectroscopy of [Mn(en)3]CdSb2Se5. The photoelectric response of compound 1 was explored, and a highly repetitive and stable photocurrent curve was found, indicating that 1 is a typical p-type semiconductor. In addition, the magnetism of compound 1 was also studied, which showed that 1 had antiferromagnetic behavior.<figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"145 - 151"},"PeriodicalIF":0.8,"publicationDate":"2022-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4164753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Structural Studies of Solvates of Cortisone Acetate 醋酸可的松溶剂化物的结构研究

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-07-04 DOI: 10.1007/s10870-022-00954-0

A. V. Knyazev, N. V. Somov, E. V. Gusarova, V. N. Serezhkin, A. S. Shipilova, S. S. Knyazeva, A. V. Savchenkov

{"title":"Structural Studies of Solvates of Cortisone Acetate","authors":"A. V. Knyazev, N. V. Somov, E. V. Gusarova, V. N. Serezhkin, A. S. Shipilova, S. S. Knyazeva, A. V. Savchenkov","doi":"10.1007/s10870-022-00954-0","DOIUrl":"10.1007/s10870-022-00954-0","url":null,"abstract":"<div>The crystal structures of C23H30O6·C2H5OH and C23H30O6·C3H7OH were determined by X-ray diffraction analysis at temperatures 100 K (space group P21, Z = 2): a = 9.6973(4), b = 7.4950(3), c = 16.1828(7) Å, β = 93.559(4)°, R = 0.0698 (C23H30O6·C2H5OH); a = 9.8941(3), b = 7.3833(2), c = 16.5816(5) Å, β = 90.110(3)°, R = 0.0318 (C23H30O6·C3H7OH). The method molecular Voronoi–Dirichlet polyhedra were also used to analyze non-bonded interactions in the structures of solvate crystals. The analysis showed that the studied solvates are isostructural. There is a slight increase in the fraction of intermolecular H/H contacts for isopropanol solvate.<h3>Graphical Abstract</h3>The crystal structures of C23H30O6·C2H5OH and C23H30O6·C3H7OH were determined by X-ray diffraction analysis at temperatures 100 K and the method molecular Voronoi–Dirichlet polyhedra were also used to analyze non-bonded interactions in the structures.\u0000<figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000Arrangement of molecules in the unit cell of solvates of cortisone acetate (a—ethanol solvate; b—isopropanol solvate).</div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"152 - 158"},"PeriodicalIF":0.8,"publicationDate":"2022-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00954-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4168641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ni-Na Coordination Polymer Bridged by Dicyanamide: Synthesis, Structures, Spectra and Thermal Stability 双氰酰胺桥接Ni-Na配位聚合物:合成、结构、光谱和热稳定性

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-06-29 DOI: 10.1007/s10870-022-00952-2

Shao-Liang Zhang, Bao-Wei Shen, Xiao-Dong Song, Yan-Lan Wang, Shan-Shan Li

{"title":"Ni-Na Coordination Polymer Bridged by Dicyanamide: Synthesis, Structures, Spectra and Thermal Stability","authors":"Shao-Liang Zhang, Bao-Wei Shen, Xiao-Dong Song, Yan-Lan Wang, Shan-Shan Li","doi":"10.1007/s10870-022-00952-2","DOIUrl":"10.1007/s10870-022-00952-2","url":null,"abstract":"<div>One Ni(II)-Na(I) complex namely {[NiII-L-NaI(dca)]2}n [H2L = 1,2-ethanediylbis(2-iminomethylene-6-methoxy-phenol)] was synthesized under mild conditions at room temperature and characterized by elemental analysis, infrared spectroscopy, X-ray diffraction and thermogravimetric analysis. Single crystal X-ray diffraction analyses show that Ni(II) centers are in four-coordinate D4h geometry and Na(I) centers are in a six-coordinate slightly distorted pentagonal pyramidal C5v geometry in the complex. The basic structural components of the complex are the [NiII-L-NaI] units, which are further connected by the dicyanamide through μ1,5 mode between the Na centers to form 1D chain structures. Thermogravimetric analysis indicate that complex 1 shows good thermal stability.<h3>Graphical Abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"138 - 144"},"PeriodicalIF":0.8,"publicationDate":"2022-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00952-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5118174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Hydrolysis of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with Pd(II) and Pt(II) Complexes Pd(II)和Pt(II)配合物水解2,4,6-三(2-嘧啶基)-1,3,5-三嗪

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-06-19 DOI: 10.1007/s10870-022-00948-y

Leonardo E. Cruz-Estrada, Simón Hernández-Ortega, Jesús Valdés-Martínez

{"title":"Hydrolysis of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with Pd(II) and Pt(II) Complexes","authors":"Leonardo E. Cruz-Estrada, Simón Hernández-Ortega, Jesús Valdés-Martínez","doi":"10.1007/s10870-022-00948-y","DOIUrl":"10.1007/s10870-022-00948-y","url":null,"abstract":"<div>In this paper, we report the crystal and molecular structure of two compounds obtained from the reactions between the ligand 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TpymT) with Pd(II) and Pt(II) [M(Cl2(CH3CN)2] complexes. The ligand hydrolyses into the anion N-[(pyrimidine)carbonyl]pyrimidine-2-carboxamidato (bpcam−), giving compounds with the formula [Pd(bpcam)Cl]·H2O, 1, and [Pt(bpcam)Cl]·DMSO, 2. Compounds 1 and 2 crystallize in the monoclinic crystal system with C2/c and P21/n space groups. The compounds are square planar, with the bpcam− acting as a tridentate-κ3N anionic ligand and the Cl− anion in the fourth position. In both complexes, the molecules stack in columns presenting interactions between the aromatic rings, reinforced in 2 by Pt···Pt interactions. The complexes interact with the solvent molecules through H-bonds building a 3D structure. We analyzed the systems through geometric parameters and Hirshfeld surface studies. The energy frameworks indicate that the main interactions between molecules in the crystal are dispersion forces.<h3>Graphical Abstract</h3>The paper presents the X-ray structures of [M(bpcam)Cl]·where bdcam- is the anion N-[(pyrimidine)carbonyl]pyrimidine-2-carboxamidato and M = Pd(II) and Pt(II), as well as Hirshfeld Surface and Energy Framework studies.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"127 - 137"},"PeriodicalIF":0.8,"publicationDate":"2022-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4759885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and Crystal Studies of Novel 11,12-Dihydro-Taxoids Derived from 1-Deoxybaccatin VI 新型11,12-二氢类杉素的合成及晶体研究

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-06-11 DOI: 10.1007/s10870-022-00947-z

Ye-Sha Cui, Ping Tang, Yong-Mei Cui, Ling-Yun Yue, Hai-Xia Lin

{"title":"Synthesis and Crystal Studies of Novel 11,12-Dihydro-Taxoids Derived from 1-Deoxybaccatin VI","authors":"Ye-Sha Cui, Ping Tang, Yong-Mei Cui, Ling-Yun Yue, Hai-Xia Lin","doi":"10.1007/s10870-022-00947-z","DOIUrl":"10.1007/s10870-022-00947-z","url":null,"abstract":"<div>Two novel taxoids were synthesized from 1-deoxybacctin VI (1) and their crystal structures were determined by X-ray crystallographic techniques. The influence of the 11,12-olefin of the tetracyclic moiety on molecular conformations were investigated. Comparison to other baccatin analogs, a larger effect on the conformation of the diterpenoid core is observed when the 11,12-olefin is reducted. Conformational analysis show that the reduction of the 11,12-olefin has a decisive influence on the conformation of the A and B ring. Compounds 3 and 5 crystallize in orthorhombic system, space group P212121. In the structure of compound 3, the six-membered A ring exhibits the 1,3-diplanar boat conformation, the eight-membered B ring adopts a boat–chair conformation, and the six-membered C ring exhibits a slightly distorted half-chair conformation. However, in 11,12-dihydro-taxoids 5, the six-membered A ring exhibits a chair conformation and the conformation of the eightmembered B ring has a large distortion.<h3>Graphical Abstract</h3>The synthesis of novel 11,12-dihydro-taxoids from 1-deoxybacctin VI are presented, in which the crystal structure of the compound 5 was characterized.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"117 - 126"},"PeriodicalIF":0.8,"publicationDate":"2022-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00947-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4465021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Diamidocarbene-Supported Aminoborylene: Characterization and Discussion of the Elusive Crystal Structure 二胺羰基负载的氨基邻苯二烯:晶体结构的表征和讨论

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-06-08 DOI: 10.1007/s10870-022-00950-4

Anthony D. Ledet, Eric W. Reinheimer, Todd W. Hudnall

引用次数: 0

2D Honeycomb Coordination Polymers from 2,2′-Dithiobis(pyridine N-oxide) and Bismuth(III) Halides 2,2 ' -二硫代比斯(吡啶n -氧化物)和卤化铋(III)的二维蜂窝配位聚合物

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-06-06 DOI: 10.1007/s10870-022-00949-x

Rüdiger W. Seidel, Iris M. Oppel

{"title":"2D Honeycomb Coordination Polymers from 2,2′-Dithiobis(pyridine N-oxide) and Bismuth(III) Halides","authors":"Rüdiger W. Seidel, Iris M. Oppel","doi":"10.1007/s10870-022-00949-x","DOIUrl":"10.1007/s10870-022-00949-x","url":null,"abstract":"<div>Two bismuth(III) coordination polymers, namely [Bi2X6(µ-dtpo)3]n [X = Cl (1), Br (2); dtpo = 2,2′-dithiobis(pyridine N-oxide)], were prepared using a crystal engineering strategy and structurally characterized by X-ray crystallography. In the isostructural compounds 1 and 2 (trigonal system, space group P-3c1), fac-configured BiX3 units as nodes are joined by the C2-symmetrical dtpo bridging ligand as spacers to generate 2D honeycomb layers with (6,3) topology. The 2D sheets stack along the [001] direction, resulting in virtually hexagonal channels parallel to this direction, which are occupied by disordered methanol and water molecules. The potential solvent area per unit cell volume is 42.2% for 1 and 44.0% for 2.<h3>Graphical Abstract</h3>Two isostructural 2D honeycomb bismuth(III) coordination, synthesized from 2,2′-dithiobis(pyridine N-oxide) and bismuth(III) halides are described.\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"105 - 111"},"PeriodicalIF":0.8,"publicationDate":"2022-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00949-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4261776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Case of Charge-Assisted Hydrogen Bonding in the Crystal Structure of Sodium Laurate, Lauric Acid 月桂酸钠晶体结构中电荷辅助氢键的研究

IF 0.8 4区化学

Journal of Chemical Crystallography Pub Date : 2022-05-19 DOI: 10.1007/s10870-022-00946-0

Ibrahima Goudiaby, Benoît Guillot, Emmanuel Wenger, Sarra Soudani, Cherif ben Nasr, Magatte Camara, Abdoulaye Gassama, Christian Jelsch

{"title":"Case of Charge-Assisted Hydrogen Bonding in the Crystal Structure of Sodium Laurate, Lauric Acid","authors":"Ibrahima Goudiaby, Benoît Guillot, Emmanuel Wenger, Sarra Soudani, Cherif ben Nasr, Magatte Camara, Abdoulaye Gassama, Christian Jelsch","doi":"10.1007/s10870-022-00946-0","DOIUrl":"10.1007/s10870-022-00946-0","url":null,"abstract":"<div>Crystals of Sodium Laurate, Lauric Acid (NaLLA) were obtained and the structure was determined by single-crystal X-ray diffraction. The new crystal form is monoclinic of space group P21/c. The asymmetric unit contains two independent laurate molecules whose carboxylic/carboxylate groups are linked by a low barrier O-H…O hydrogen bond. Two lauric/laurate molecules are in a head-to-head configuration and the elongated hydrophobic chains are parallel to the long b axis. The carboxylic hydrogen atom was found to be disordered, bound on each of the two carboxylate groups in an unsymmetrical way. The non-symmetrical character of the hydrogen bond is related to the presence of two independent fatty acid molecules in the asymmetric unit and is in accordance with the different lengths of the four C-O bonds present in the molecular structure. The crystal structure was analyzed in terms of interactions on the Hirshfeld surface. The packing is stabilized by hydrogen bonds and O…Na ionic interactions in the hydrophilic layer and by C-H…H-C contacts in the hydrophobic layers which are the most enriched major contacts.</div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 1","pages":"93 - 104"},"PeriodicalIF":0.8,"publicationDate":"2022-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4759508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2