Information card for entry 4500653

Structure parameters

• Formula: C20 H26 N6 Ni O15
• Calculated formula: C20 H26 N6 Ni O15
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)[O-])n1c[n](nc1)[Ni]([OH2])([OH2])([OH2])([OH2])[n]1cn(c2cc(cc(c2)C(=O)O)C(=O)[O-])cn1.O.O.O
• Title of publication: pH Dependent Structural Diversity of Metal Complexes with 5-(4H-1,2,4-Triazol-4-yl)benzene-1,3-dicarboxylic Acid
• Authors of publication: Chen, Min; Chen, Shui-Sheng; Okamura, Taka-aki; Su, Zhi; Chen, Man-Sheng; Zhao, Yue; Sun, Wei-Yin; Ueyama, Norikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1901
• a: 26.495 ± 0.004 Å
• b: 6.6189 ± 0.0011 Å
• c: 16.996 ± 0.003 Å
• α: 90°
• β: 118.296 ± 0.008°
• γ: 90°
• Cell volume: 2624.4 ± 0.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No