Information card for entry 8105555

Structure parameters

• Formula: C18 H16 Cu N6 O6
• Calculated formula: C18 H16 Cu N6 O6
• Title of publication: Crystal structure of catena-poly[aqua-bis(formato-κ1 O)-(μ2-1,1′-(oxybis(1,4-phenylene))-bis(1H-1,2,4-triazole)-κ2 N:N′)copper(II)]hydrate, C18H16CuN6O6
• Authors of publication: Li, Bo; Shi, Zhen-Zhen; Xing, Xiao-Jing; Fan, Hui-Tao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 101 - 102
• a: 13.669 ± 0.006 Å
• b: 11.311 ± 0.005 Å
• c: 12.763 ± 0.006 Å
• α: 90°
• β: 93.115 ± 0.007°
• γ: 90°
• Cell volume: 1970.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No