Information card for entry 2232563

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(2,4,5-tricarboxybenzoate) monohydrate
• Formula: C56 H36 N6 Ni O17
• Calculated formula: C56 H36 N6 Ni O17
• SMILES: c1ccc2ccc3ccc[n]4[Ni]56([n]1c2c34)([n]1cccc2ccc3ccc[n]5c3c12)[n]1cccc2c1c1[n]6cccc1cc2.OC(=O)c1cc(c(cc1C(=O)O)C(=O)[O-])C(=O)O.O.OC(=O)c1cc(c(cc1C(=O)O)C(=O)[O-])C(=O)O
• Title of publication: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(2,4,5-tricarboxybenzoate) monohydrate
• Authors of publication: Zhong, Kai-Long; Ni, Chao; Qian, Ming-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1814 - m1815
• a: 24.2009 ± 0.0011 Å
• b: 14.1546 ± 0.0005 Å
• c: 15.8347 ± 0.0007 Å
• α: 90°
• β: 116.271 ± 0.005°
• γ: 90°
• Cell volume: 4864 ± 0.4 ų
• Cell temperature: 295.15 K
• Ambient diffraction temperature: 295.15 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: 0.0772
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes