Information card for entry 7022852

Structure parameters

• Formula: C66 H72 Cu6 N30 S6
• Calculated formula: C66 H72 Cu6 N30 S6
• SMILES: c12[n](c(nc(n1)N(C)C)Nc1ccccc1)[Cu]134[Cu]567[S]2[Cu]215[S]1c5[n](c(nc(n5)N(C)C)Nc5ccccc5)[Cu]58([S]9c%10[n](c(nc(n%10)N(C)C)Nc%10ccccc%10)[Cu]15%10[S]7c1[n](c(nc(n1)N(C)C)Nc1ccccc1)[Cu]89%10[S]3c1[n]6c(Nc3ccccc3)nc(n1)N(C)C)[S]4c1[n]2c(nc(n1)N(C)C)Nc1ccccc1
• Title of publication: In situ amination and side group effect of multifunctional heterocyclic thione ligand toward discrete and polymeric cluster constructions.
• Authors of publication: Hu, Sheng; Yu, Fang-Yong; Zhang, Peng; Lin, Dian-Rong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 7731 - 7740
• a: 13.1431 ± 0.0008 Å
• b: 13.4151 ± 0.001 Å
• c: 13.7079 ± 0.0009 Å
• α: 62.032 ± 0.002°
• β: 64.169 ± 0.001°
• γ: 83.174 ± 0.002°
• Cell volume: 1910.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No