Information card for entry 8104691

Structure parameters

• Formula: C68 H66 Cu4 N24 O5 S4
• Calculated formula: C68 H66 Cu4 N24 O5 S4
• Title of publication: Crystal structure of catena-poly[(μ2-methanolato-κ2 O:O)-(μ2-1-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-κ2N:N′)-(thiocyanato-κ1 N)copper(II)] 0.25 hydrate, C17H16CuN6OS ⋅ 0.5H2O
• Authors of publication: Zhang, Ya-Wen; Wang, Xin-Ling; Yang, Jing; Wang, Xia; Yuan, Xian-Xian; Lv, Xin-Ya
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 4
• Pages of publication: 721 - 723
• a: 10.3523 ± 0.0004 Å
• b: 18.2609 ± 0.0009 Å
• c: 9.9688 ± 0.0004 Å
• α: 90°
• β: 103.918 ± 0.004°
• γ: 90°
• Cell volume: 1829.2 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0549
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No