Information card for entry 2016989

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)zinc(II)]
• Formula: C42 H38 N6 O10 S6 Zn2
• Calculated formula: C42 H38 N6 O10 S6 Zn2
• SMILES: C12c3cccc(c3)CSc3nnc(s3)SCc3cc(ccc3)C3=[O][Zn]45([O]=1)([O]=CN(C)C)OC1c6cccc(c6)CSc6nnc(SCc7cccc(c7)C(=[O][Zn]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: 11.086 ± 0.0013 Å
• b: 11.2252 ± 0.0013 Å
• c: 18.44 ± 0.002 Å
• α: 90°
• β: 93.169 ± 0.002°
• γ: 90°
• Cell volume: 2291.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No