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meso-α,α-5,15-Bis(o-nicotinamidophenyl)-10,20-diphenylporphyrin n-hexane monosolvate meso-α,α-5,15-双(邻烟酰胺苯基)-10,20-二苯基卟啉正己烷单溶酯
IUCrData Pub Date : 2023-12-22 DOI: 10.1107/s2414314623010854
Xiaotao Sun, Jianfeng Li
{"title":"meso-α,α-5,15-Bis(o-nicotinamidophenyl)-10,20-diphenylporphyrin n-hexane monosolvate","authors":"Xiaotao Sun, Jianfeng Li","doi":"10.1107/s2414314623010854","DOIUrl":"https://doi.org/10.1107/s2414314623010854","url":null,"abstract":"The structure of the title solvated porphyrin, C56H38N8O2·C6H14, is reported. Two porphyrin molecules, one ordered and one disordered n-hexane solvate molecules are present in its asymmetric unit. The porphyrin macrocycle shows a characteristic saddle-shaped distortion, and the maximum deviation from the mean plane for non-hydrogen atoms is 0.48 Å. N—H...N, N—H...O, and C—H...O hydrogen bonds, as well as π–π interactions, are observed in the crystal structure.","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"17 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138947538","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
Tetraaqua(ethane-1,2-diamine-κ2 N,N′)nickel(II) naphthalene-1,5-disulfonate dihydrate 萘-1,5-二磺酸四(乙烷-1,2-二胺-κ2 N,N′)镍(II)二水合物
IUCrData Pub Date : 2023-12-14 DOI: 10.1107/s2414314623010325
Jabbor Suyunov, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, A. Ibragimov, Islombek J. Mengnorov, A. A. Rasulov, Jamshid M. Ashurov
{"title":"Tetraaqua(ethane-1,2-diamine-κ2\u0000 N,N′)nickel(II) naphthalene-1,5-disulfonate dihydrate","authors":"Jabbor Suyunov, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, A. Ibragimov, Islombek J. Mengnorov, A. A. Rasulov, Jamshid M. Ashurov","doi":"10.1107/s2414314623010325","DOIUrl":"https://doi.org/10.1107/s2414314623010325","url":null,"abstract":"The reaction of ethane-1,2-diamine (en, C2H8N2), the sodium salt of naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2), and nickel sulfate in an aqueous solution resulted in the formation of the title salt, [Ni(C2H8N2)(H2O)4](C10H6O6S2)·2H2O or [Ni(en)(H2O)4](NDS)·2H2O. In the asymmetric unit, one half of an [Ni(en)(H2O)4]2+ cation and one half of an NDS2− anion, and one water molecule of crystallization are present. The Ni2+ cation in the complex is positioned on a twofold rotation axis and exhibits a slight tetragonal distortion of the cis-NiO4N2 octahedron, with an Ni—N bond length of 2.0782 (16) Å, and Ni—O bond lengths of 2.1170 (13) Å and 2.0648 (14) Å. The anion is completed by inversion symmetry. In the extended structure, the cations, anions, and non-coordinating water molecules are connected by intermolecular N—H...O and O—H...O hydrogen bonding, as well as C—H...π interactions, forming a three-dimensional network.","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"27 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138971114","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 structure of AlFe0.95 AlFe0.95 的晶体结构
IUCrData Pub Date : 2023-12-14 DOI: 10.1107/s2414314623010659
Yibo Liu, Huizi Liu, Changzeng Fan, Wen Bin, Lifeng Zhang
{"title":"Crystal structure of AlFe0.95","authors":"Yibo Liu, Huizi Liu, Changzeng Fan, Wen Bin, Lifeng Zhang","doi":"10.1107/s2414314623010659","DOIUrl":"https://doi.org/10.1107/s2414314623010659","url":null,"abstract":"Three B2-type intermetallic AlFe1 – δ phases (0.18 < δ < 0.05) in the Al–Fe binary system were synthesized by smelting and high temperature sintering methods. The exact crystal structure for δ = 0.05 was refined by single-crystal X-ray diffraction. The amount of vacancy defects at the Fe atom sites was obtained by refining the corresponding site occupancy factor, converging to the chemical formula AlFe0.95, with a structure identical to that of ideal AlFe models inferred from powder X-ray or neutron diffraction patterns.","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"59 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138974993","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
2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide 2-{1-[(6R,S)-3,5,5,6,8,8-六甲基-5,6,7,8-四氢萘-2-基]亚乙基}-N-甲基肼硫代甲酰胺
IUCrData Pub Date : 2023-11-28 DOI: 10.1107/s2414314623010209
Ana Paula Lopes de Melo, Alex F. C. Flores, Lea Bresolin, B. Tirloni, Adriano Bof de Oliveira
{"title":"2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide","authors":"Ana Paula Lopes de Melo, Alex F. C. Flores, Lea Bresolin, B. Tirloni, Adriano Bof de Oliveira","doi":"10.1107/s2414314623010209","DOIUrl":"https://doi.org/10.1107/s2414314623010209","url":null,"abstract":"The reaction between a racemic mixture of (R,S)-fixolide and 4-methylthiosemicarbazide in ethanol with a 1:1 stoichiometric ratio and catalysed with HCl, yielded the title compound, C20H31N3S [common name: (R,S)-fixolide 4-methylthiosemicarbazone]. There is one crystallographically independent molecule in the asymmetric unit, which is disordered over the aliphatic ring [site-occupancy ratio = 0.667 (13):0.333 (13)]. The disorder includes the chiral C atom, the neighbouring methylene group and the methyl H atoms of the methyl group bonded to the chiral C atom. The maximum deviations from the mean plane through the disordered aliphatic ring amount to 0.328 (6) and −0.334 (6) Å [r.m.s.d. = 0.2061 Å], and −0.3677 (12) and 0.3380 (12) Å [r.m.s.d. = 0.2198 Å] for the two different sites. Both fragments show a half-chair conformation. Additionally, the N—N—C(=S)—N entity is approximately planar, with the maximum deviation from the mean plane through the selected atoms being 0.0135 (18) Å [r.m.s.d. = 0.0100 Å]. The molecule is not planar due to the dihedral angle between the thiosemicarbazone entity and the aromatic ring, which amounts to 51.8 (1)°, and due to the sp 3-hybridized carbon atoms of the fixolide fragment. In the crystal, the molecules are connected by H...S interactions with graph-set motif C(4), forming a mono-periodic hydrogen-bonded ribbon along [100]. The Hirshfeld surface analysis suggests that the major contributions for the crystal cohesion are [(R,S)-isomers considered separately] H...H (75.7%), H...S/S...H (11.6%), H...C/C...H (8.3% and H...N/N...H (4.4% for both of them).","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139227534","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
Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate 1-(4-氟苄基)-1H-吲唑-3-甲酸甲酯
IUCrData Pub Date : 2023-11-23 DOI: 10.1107/s2414314623009951
Takahiro Doi, Takayuki Sakai
{"title":"Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate","authors":"Takahiro Doi, Takayuki Sakai","doi":"10.1107/s2414314623009951","DOIUrl":"https://doi.org/10.1107/s2414314623009951","url":null,"abstract":"The title compound, C16H13FN2O2, was synthesized by nucleophilic substitution of the indazole N—H hydrogen atom of methyl 1H-indazole-3-carboxylate with 1-(bromomethyl)-4-fluorobenzene. In the crystal, some hydrogen-bond-like interactions are observed.","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"113 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139244189","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
(E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-(thiazol-2-yl)prop-2-en-1-one (E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-(thiazol-2-yl)prop-2-en-1-one
IUCrData Pub Date : 2023-11-21 DOI: 10.1107/s2414314623009975
D. Koh
{"title":"(E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-(thiazol-2-yl)prop-2-en-1-one","authors":"D. Koh","doi":"10.1107/s2414314623009975","DOIUrl":"https://doi.org/10.1107/s2414314623009975","url":null,"abstract":"In the title molecule, C21H15N3OS, the C5=C6 double bond in the central enone group adopts a trans configuration. The dihedral angle between planes of the thiazole and pyrazole rings is 6.6 (2)°. In the crystal, pairs of C—H...O hydrogen bonds generate inversion dimers and another pair of C—H...N hydrogen bonds link the dimers into chains propagating along a-axis direction.","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"78 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139253083","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
2-Azido-N-(4-methyl-phen-yl)acetamide. 2-叠氮-N-(4-甲基苯基)乙酰胺。
IUCrData Pub Date : 2022-07-29 eCollection Date: 2022-07-01 DOI: 10.1107/S2414314622006216
Mohcine Missioui, Walid Guerrab, Abdulsalam Alsubari, Joel T Mague, Youssef Ramli
{"title":"2-Azido-<i>N</i>-(4-methyl-phen-yl)acetamide.","authors":"Mohcine Missioui, Walid Guerrab, Abdulsalam Alsubari, Joel T Mague, Youssef Ramli","doi":"10.1107/S2414314622006216","DOIUrl":"10.1107/S2414314622006216","url":null,"abstract":"<p><p>The asymmetric unit of the title compound, C<sub>9</sub>H<sub>10</sub>N<sub>4</sub>O, comprises three independent mol-ecules, two pairs of which differ significantly in the rotational orientation of the azido group and one pair having very similar conformations; the N-N-C-C torsion angles are -173.9 (2), -102.7 (2) and -173.6 (2)°. In the crystal, each independent mol-ecule forms N-H⋯O hydrogen bonds with its glide-plane-related counterparts, forming zigzag chains extending along the <i>c</i>-axis direction.</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"7 Pt 7","pages":"x220621"},"PeriodicalIF":0.0,"publicationDate":"2022-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635410/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40669610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rerefinement of the crystal structure of SnTe0.73(2)Se0.27(2) from single-crystal X-ray diffraction data. 根据单晶 X 射线衍射数据重新确定 SnTe0.73(2)Se0.27(2)的晶体结构。
IUCrData Pub Date : 2022-07-19 eCollection Date: 2022-07-01 DOI: 10.1107/S2414314622007295
Silvana Moris, Antonio Galdámez
{"title":"Rerefinement of the crystal structure of SnTe<sub>0.73(2)</sub>Se<sub>0.27(2)</sub> from single-crystal X-ray diffraction data.","authors":"Silvana Moris, Antonio Galdámez","doi":"10.1107/S2414314622007295","DOIUrl":"10.1107/S2414314622007295","url":null,"abstract":"<p><p>Compounds of the solid solution series SnTe<sub>1-<i>x</i></sub> Se <sub><i>x</i></sub> , derived from pristine SnSe and SnTe, are considered as thermoelectric lead-free materials. The crystal structure re-refinement of NaCl-type SnTe<sub>0.73 (2)</sub>Se<sub>0.27 (2)</sub> is based on single-crystal X-ray diffraction data and results in higher precision of the bond length [Sn-(Te,Se) = 3.0798 (3) Å] compared to a previous report on basis of powder X-ray data [Krebs & Langner (1964 ▸). <i>Z. Anorg. Allg. Chem.</i> <b>334</b>, 37-49].</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"7 Pt 7","pages":"x220729"},"PeriodicalIF":0.0,"publicationDate":"2022-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635412/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40471238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-di-hydro-quinoxalin-1-yl)meth-yl]-1H-1,2,3-triazol-1-yl}acetate. 2-{4-[(2-oxo-3-phenyl-1,2-di-hydro-quinoxalin-1-yl)meth-yl]-1H-1,2,3-triazol-1-yl} 乙酸乙酯的晶体结构。
IUCrData Pub Date : 2022-07-14 eCollection Date: 2022-07-01 DOI: 10.1107/S2414314622006939
Nadeem Abad, Mohcine Missioui, Abdulsalam Alsubari, Joel T Mague, El Mokhtar Essassi, Youssef Ramli
{"title":"Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-di-hydro-quinoxalin-1-yl)meth-yl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate.","authors":"Nadeem Abad, Mohcine Missioui, Abdulsalam Alsubari, Joel T Mague, El Mokhtar Essassi, Youssef Ramli","doi":"10.1107/S2414314622006939","DOIUrl":"10.1107/S2414314622006939","url":null,"abstract":"<p><p>The quinoxaline portion of the title mol-ecule, C<sub>21</sub>H<sub>19</sub>N<sub>5</sub>O<sub>3</sub>, is not quite planar as indicated by a dihedral angle of 3.38 (7)° between the constituent rings. The mol-ecule is 'U-shaped', which is consolidated by an intra-molecular anti-parallel carbonyl electrostatic inter-action with C··O distances of 2.8905 (16) and 3.0221 (15) Å, in the crystal forms corrugated layers through C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) and π-stacking inter-actions.</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"7 Pt 7","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635411/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40669609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Natural djurleite with refined composition Cu61.39S32 revealing disorder of some Cu sites. 天然榴辉石的精制成分 Cu61.39S32 揭示了某些铜位点的无序性。
IUCrData Pub Date : 2022-07-12 eCollection Date: 2022-07-01 DOI: 10.1107/S2414314622006940
Yawei Zhou, Changzeng Fan, Bin Wen, Lifeng Zhang
{"title":"Natural djurleite with refined composition Cu<sub>61.39</sub>S<sub>32</sub> revealing disorder of some Cu sites.","authors":"Yawei Zhou, Changzeng Fan, Bin Wen, Lifeng Zhang","doi":"10.1107/S2414314622006940","DOIUrl":"10.1107/S2414314622006940","url":null,"abstract":"<p><p>A djurleite crystal was discovered from a natural sample originally labelled as chalcocite. The djurleite crystal under investigation has a refined composition of Cu<sub>61.39</sub>S<sub>32</sub>, thus revealing a Cu deficiency compared to the originally reported Cu<sub>62</sub>S<sub>32</sub> phase [Evans (1979). <i>Z. Kristallogr.</i> <b>150</b>, 299-320], where all atomic sites are reported to be fully occupied. In addition, the current refinement revealed a splitting of eight of the Cu sites into pairs.</p>","PeriodicalId":14692,"journal":{"name":"IUCrData","volume":"7 Pt 7","pages":"x220694"},"PeriodicalIF":0.0,"publicationDate":"2022-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635409/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40471236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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