Information card for entry 8106818

Structure parameters

• Formula: C28 H22 Cu N8 O6
• Calculated formula: C28 H22 Cu N8 O6
• Title of publication: Crystal structure of catena-poly[bis(μ 2-4-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzoato)-κ 2 N:O)copper(II)] dihydrate, C28H22N8O6Cu
• Authors of publication: Zhao, Yan; Zhu, Mei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 179 - 181
• a: 6.826 ± 0.005 Å
• b: 9.04 ± 0.007 Å
• c: 10.93 ± 0.008 Å
• α: 101.068 ± 0.008°
• β: 95.054 ± 0.008°
• γ: 96.278 ± 0.008°
• Cell volume: 653.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No