Information card for entry 2016988

Structure parameters

• Chemical name: bis{μ-3,3'-[1,3,4-thiadiazole-2,5- diyldi(thiomethylene)]dibenzoato}bis[(<i>N</i>,<i>N</i>- dimethylformamide)copper(II)]
• Formula: C42 H38 Cu2 N6 O10 S6
• Calculated formula: C42 H38 Cu2 N6 O10 S6
• SMILES: C12c3cccc(c3)CSc3nnc(s3)SCc3cc(ccc3)C3=[O][Cu]45([O]=1)([O]=CN(C)C)OC1c6cccc(c6)CSc6nnc(SCc7cccc(c7)C(=[O][Cu]5(O2)(O3)([O]=1)[O]=CN(C)C)O4)s6
• Title of publication: Two bicyclic dinuclear complexes generated from 3,3'-[1,3,4-thiadiazole-2,5-diyldi(thiomethylene)]dibenzoic acid (<i>L</i>) and dimethylformamide (DMF): [Cu(<i>L</i>)(DMF)]~2~ and [Zn(<i>L</i>)(DMF)]~2~
• Authors of publication: Wang, Ping; Ma, Jian-Ping; Li, Xiao-Yan; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m78 - m81
• a: 11.092 ± 0.004 Å
• b: 11.165 ± 0.004 Å
• c: 18.426 ± 0.007 Å
• α: 90°
• β: 92.699 ± 0.006°
• γ: 90°
• Cell volume: 2279.4 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes