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Hydrogen bonding patterns and crystal packing in azobenzene-carboxylic acids 偶氮苯-羧酸中的氢键模式和晶体堆积
Crystal Engineering Pub Date : 2003-06-01 DOI: 10.1016/S1463-0184(03)00070-4
Roberto Centore, Angela Tuzi
{"title":"Hydrogen bonding patterns and crystal packing in azobenzene-carboxylic acids","authors":"Roberto Centore,&nbsp;Angela Tuzi","doi":"10.1016/S1463-0184(03)00070-4","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00070-4","url":null,"abstract":"<div><p>X-ray structures of four substituted azobenzene-carboxylic acids have been determined. The crystal packing of the compounds has been analyzed in terms of three main features: parallel placement of the long molecular axes, lateral contacts of (offset) face to face and face to edge types among aromatic rings<span> and hydrogen bonding between carboxy and/or alcoholic hydroxy groups. Hydrogen bonding patterns of the dimer, catemer and expanded dimer types have been found, as well as supramolecular architectures such as chains, rows, sheets and networks.</span></p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 2","pages":"Pages 87-97"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00070-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91737502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
Mixed crystal phthalocyanine films 混合晶体酞菁薄膜
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(03)00046-7
G.L. Pakhomov, Yu.N. Drozdov
{"title":"Mixed crystal phthalocyanine films","authors":"G.L. Pakhomov,&nbsp;Yu.N. Drozdov","doi":"10.1016/S1463-0184(03)00046-7","DOIUrl":"10.1016/S1463-0184(03)00046-7","url":null,"abstract":"<div><p>Thin vacuum sublimed films composed of planar metallophthalocyanines in various proportions have been studied by means of X-ray diffraction. Formation of stable solid solution is proposed from experimental data.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 23-29"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00046-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82076347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals NS、NO、NN和ONS桥接自由基的混合DF/HF计算
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(03)00045-5
A. Zakrassov, M. Kaftory
{"title":"The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals","authors":"A. Zakrassov,&nbsp;M. Kaftory","doi":"10.1016/S1463-0184(03)00045-5","DOIUrl":"10.1016/S1463-0184(03)00045-5","url":null,"abstract":"<div><p><span>The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the </span>molecular geometries and the influence of the substituents.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 31-42"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00045-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90831996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
The structure of cyclohexane-1, 3cis, 5cis-tricarboxylic acid, determined from powder X-ray diffraction data 用粉末x射线衍射数据测定了环己烷- 1,3cis, 5cis-三羧酸的结构
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(02)00022-9
H. Nowell , N. Shan , J.P. Attfield , W. Jones , W.D.S. Motherwell
{"title":"The structure of cyclohexane-1, 3cis, 5cis-tricarboxylic acid, determined from powder X-ray diffraction data","authors":"H. Nowell ,&nbsp;N. Shan ,&nbsp;J.P. Attfield ,&nbsp;W. Jones ,&nbsp;W.D.S. Motherwell","doi":"10.1016/S1463-0184(02)00022-9","DOIUrl":"10.1016/S1463-0184(02)00022-9","url":null,"abstract":"<div><p>The previously unknown crystal structure of cyclohexane-1, 3<em>cis</em>, 5<em>cis</em>-tricarboxylic acid (CTA) has been solved from laboratory X-ray powder diffraction data using a simulated annealing algorithm followed by restrained Rietveld refinement (reduced-<em>χ</em><sup>2</sup>=8.531 for the refined crystal structure). The structure is triclinic <span><math><mtext>(</mtext><mtext>P</mtext><mtext>1</mtext><mtext>̄</mtext><mtext>,</mtext><mtext> Z=4</mtext><mtext>).</mtext></math></span> Five out of six of the CO<sub>2</sub><span>H groups in the asymmetric unit form </span><em>R</em><sub>2</sub><sup>2</sup><span>(8) hydrogen bond motifs with neighbouring CO</span><sub>2</sub>H groups. The motifs connect molecules to form pseudo-hexagonal, ten-molecule rings that fuse into supramolecular buckled honeycomb sheets, which stack and are linked by O–H⋯O hydrogen bonds.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 57-67"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(02)00022-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77380088","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
The solid-state packing of chloro substituted 2-aminopyrimidines and the occurrence of N—H—CL hydrogen-bonding associations 氯取代的2-氨基嘧啶的固态填充和N-H-CL氢键缔合的发生
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(03)00048-0
Daniel E. Lynch , Ian McClenaghan
{"title":"The solid-state packing of chloro substituted 2-aminopyrimidines and the occurrence of N—H—CL hydrogen-bonding associations","authors":"Daniel E. Lynch ,&nbsp;Ian McClenaghan","doi":"10.1016/S1463-0184(03)00048-0","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00048-0","url":null,"abstract":"<div><p>The solid-state packing arrays of ten 4-chloro substituted 2-aminopyrimidines have been examined and the occurrence of N—H—Cl hydrogen-bonding associations in those structures discussed. The ten compounds were 4,6-dichloropyrimidine <strong>1</strong>, 2-amino-4-chloro-6-(4-carbamoylpiperidinyl)pyrimidine hemihydrate <strong>2</strong>, 2-amino-4-chloro-6-(4-fluorophenylthio)pyrimidine <strong>3</strong>, 2-amino-4-chloro-6-(1-phenylethylamino)pyrimidine <strong>4</strong>, 2-amino-4-chloro-6-benzylaminopyrimidine <span><math><mtext>1</mtext><mtext>6</mtext></math></span> hydrate <strong>5</strong>, 2-amino-4-chloro-6-isopropylaminopyrimidine <strong>6</strong>, 2-amino-4-chloro-6-(4-(2,3-dimethylphenyl)piperizino)pyrimidine hydrate <strong>7</strong>, 2-amino-4,6-dichloro-5-phenylpyrimidine <strong>8</strong>, 2-amino-4-chloro-6-dimethylamino-5-phenylpyrimidine <strong>9</strong> and 2-amino-4-chloro-5-phenyl-6-thiomorpholinopyrimidine <strong>10</strong>. The single-crystal x-ray structures of <strong>1–4</strong> have been previously reported while the structures of <strong>5–10</strong> are presented in this paper. All packing motifs, except compound <strong>2</strong>, exhibit characteristic <em>R</em><sub>2</sub><sup>2</sup>(8) hydrogen-bonded 2-aminopyrimidine dimers, to varying degrees of polymerisation. Only compounds <strong>8</strong> and <strong>9</strong> include N—H—Cl interactions, which for compound <strong>8</strong> is a three-center association in addition to a N—H—N interaction.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 1-14"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00048-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137372132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
INDEX 指数
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(03)00049-2
{"title":"INDEX","authors":"","doi":"10.1016/S1463-0184(03)00049-2","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00049-2","url":null,"abstract":"","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages I-II"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00049-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137372133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal engineering of a calix-arene dimer embedded in a hydrophobic cavity formed by a diammonium host matrix 杯芳烃二聚体嵌入由二胺基质形成的疏水腔中的晶体工程
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(03)00047-9
Beth Rather , Brian Moulton , Michael J. Zaworotko , Florent Perret , Nicole Morel-Desrosiers , Eric Da Silva , Anthony W. Coleman
{"title":"Crystal engineering of a calix-arene dimer embedded in a hydrophobic cavity formed by a diammonium host matrix","authors":"Beth Rather ,&nbsp;Brian Moulton ,&nbsp;Michael J. Zaworotko ,&nbsp;Florent Perret ,&nbsp;Nicole Morel-Desrosiers ,&nbsp;Eric Da Silva ,&nbsp;Anthony W. Coleman","doi":"10.1016/S1463-0184(03)00047-9","DOIUrl":"10.1016/S1463-0184(03)00047-9","url":null,"abstract":"<div><p>The crystal structure of the 2:1 1,6-diamino-hexane: <em>para</em>-H-calix-4-arene-25,27-di-phosphonate complex shows a designed encapsulation of a calix-arene dimer within a three-dimensional matrix formed by the diamine molecules, the slight mismatch in the length of the diamine molecules compared to the size of the calix-arene molecule is compensated by chain folding in the diamine</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 15-21"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00047-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86757691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
Crystal structure and molecular conformation of chloro and bromo phenyl derivatives of 1, 2-diaryl-6-methoxy-1, 2, 3, 4-tetrahydroisquinoline: A comparative study with fluoro analogues 1,2 -二芳基-6-甲氧基- 1,2,3,4 -四氢异喹啉的氯和溴苯基衍生物的晶体结构和分子构象:与氟类似物的比较研究
Crystal Engineering Pub Date : 2003-03-01 DOI: 10.1016/S1463-0184(03)00002-9
A.R Choudhury , K Nagarajan , T.N Guru Row
{"title":"Crystal structure and molecular conformation of chloro and bromo phenyl derivatives of 1, 2-diaryl-6-methoxy-1, 2, 3, 4-tetrahydroisquinoline: A comparative study with fluoro analogues","authors":"A.R Choudhury ,&nbsp;K Nagarajan ,&nbsp;T.N Guru Row","doi":"10.1016/S1463-0184(03)00002-9","DOIUrl":"10.1016/S1463-0184(03)00002-9","url":null,"abstract":"<div><p>Comparison of conformational features on halogen substitution in 1, 2-diaryl-6-methoxy-1, 2, 3, 4-tetrahydroisoquinolines based on crystal structures indicate that the derivatives with fluorine differ significantly from those of chlorine and bromine. The packing of the molecules in the lattice are nearly identical for derivatives of chlorine and bromine while the fluorine derivatives display C-F...F, C-H...F and C-F...π interactions.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 43-55"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00002-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73136860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 22
Orientation imaging microscopy analysis of bulk, melt-textured YBCO superconductors 块状熔融织构YBCO超导体的取向成像显微镜分析
Crystal Engineering Pub Date : 2002-09-01 DOI: 10.1016/S1463-0184(02)00037-0
A. Koblischka-Veneva , M.R. Koblischka , K. Ogasawara , M. Murakami
{"title":"Orientation imaging microscopy analysis of bulk, melt-textured YBCO superconductors","authors":"A. Koblischka-Veneva ,&nbsp;M.R. Koblischka ,&nbsp;K. Ogasawara ,&nbsp;M. Murakami","doi":"10.1016/S1463-0184(02)00037-0","DOIUrl":"10.1016/S1463-0184(02)00037-0","url":null,"abstract":"<div><p>In this contribution, we apply orientation imaging microscopy (OIM) to melt-textured, bulk YBa<sub>2</sub>Cu<sub>3</sub>O<sub>y</sub> (YBCO) samples, which require to perform an automated two-phase analysis. Both YBCO and the green phase Y<sub>2</sub>BaCuO<sub>5</sub><span> (Y-211) are of orthorhombic crystal structures<span>, but with clearly distinct unit cell parameters<span>. We obtain the orientations of the individual crystallites and the misorientation distributions for both YBCO and Y-211. From the obtained data, we calculate the orientation distribution functions.</span></span></span></p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"5 3","pages":"Pages 265-272"},"PeriodicalIF":0.0,"publicationDate":"2002-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(02)00037-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85567554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 18
Hexagonal rare earth (R=Eu-Dy) manganites: XRD study of epitaxially stabilized films 六方稀土(R=Eu-Dy)锰:外延稳定膜的XRD研究
Crystal Engineering Pub Date : 2002-09-01 DOI: 10.1016/S1463-0184(02)00047-3
A.A. Bosak , C. Dubourdieu , J.-P. Sénateur , O.Yu. Gorbenko , A.R. Kaul
{"title":"Hexagonal rare earth (R=Eu-Dy) manganites: XRD study of epitaxially stabilized films","authors":"A.A. Bosak ,&nbsp;C. Dubourdieu ,&nbsp;J.-P. Sénateur ,&nbsp;O.Yu. Gorbenko ,&nbsp;A.R. Kaul","doi":"10.1016/S1463-0184(02)00047-3","DOIUrl":"10.1016/S1463-0184(02)00047-3","url":null,"abstract":"<div><p><span>Epitaxial thin films of RMnO</span><sub>3</sub> (R=Sm, Eu, Gd, Dy) were prepared using liquid injection MOCVD and studied by XRD. The formation of high-temperature hexagonal polymorphic structure of DyMnO<sub>3</sub> and non-existing-as-bulk hexagonal EuMnO<sub>3</sub>, GdMnO<sub>3</sub> and SmMnO<sub>3</sub> (traces) was observed on ZrO<sub>2</sub>(Y<sub>2</sub>O<sub>3</sub><span>) (111) substrates at 900 °C due to epitaxial stabilization. For the thickness exceeding the critical one the oriented stable perovskite form grew on the hexagonal phase. Parallel deposition on perovskite or non-coherent substrates gave only the stable perovskite phase, epitaxially grown in the former case or oriented in the latter.</span></p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"5 3","pages":"Pages 355-364"},"PeriodicalIF":0.0,"publicationDate":"2002-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(02)00047-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81079301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 20
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