Information card for entry 2222076

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-1<i>H</i>-benzimidazole-5,6- dicarboxylato-κ^2^<i>N</i>^3^:<i>O</i>^6^]
• Formula: C21 H16 N4 Ni O6
• Calculated formula: C21 H16 N4 Ni O6
• SMILES: [Ni]1([OH2])([OH2])([n]2c3c([nH]c2)cc(c(c3)C(=O)[O-])C(=O)[O-])([n]2cccc3ccc4ccc[n]1c4c23)OC(=O)c1c(cc2[n]([Ni]3([OH2])([OH2])[n]4cccc5ccc6ccc[n]3c6c45)c[nH]c2c1)C(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-1<i>H</i>-benzimidazole-5,6-dicarboxylato-κ^2^<i>N</i>^3^:<i>O</i>^6^]
• Authors of publication: Song, Wen-Dong; Wang, Hao; Hu, Shi-Wei; Qin, Pei-Wen; Li, Shi-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m701
• a: 10.021 ± 0.002 Å
• b: 16.98 ± 0.003 Å
• c: 15.327 ± 0.005 Å
• α: 90°
• β: 129.09 ± 0.02°
• γ: 90°
• Cell volume: 2024.2 ± 1 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: 0.0371
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes