Information card for entry 2231256

Structure parameters

• Chemical name: Aqua(4-carboxypyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II)
• Formula: C20 H13 N3 Ni O7
• Calculated formula: C20 H13 N3 Ni O7
• SMILES: [Ni]123([n]4c(cc(cc4C(=O)O2)C(=O)O)C(=O)O1)([n]1cccc2ccc4ccc[n]3c4c12)[OH2]
• Title of publication: Aqua(4-carboxypyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
• Authors of publication: Zou, Qin; Wang, Jian-fei; Lin, Jian-li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1043
• a: 6.8387 ± 0.0014 Å
• b: 13.421 ± 0.003 Å
• c: 19.676 ± 0.004 Å
• α: 90°
• β: 91.87 ± 0.03°
• γ: 90°
• Cell volume: 1804.9 ± 0.7 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: 0.1022
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes