Information card for entry 2222653

Structure parameters

• Chemical name: Tetraaqua(1,10-phenanthroline)nickel(II) 3,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,5-dicarboxylate
• Formula: C24 H26 N2 Ni O12
• Calculated formula: C24 H26 N2 Ni O12
• SMILES: [Ni]1([n]2c3c(ccc4c3[n]1ccc4)ccc2)([OH2])([OH2])([OH2])[OH2].[O-]C(=O)[C@H]1[C@@H]2[C@H]([C@H]([C@H]([C@H]1C(=O)O)C=C2)C(=O)[O-])C(=O)O.[Ni]1([n]2c3c(ccc4c3[n]1ccc4)ccc2)([OH2])([OH2])([OH2])[OH2].[O-]C(=O)[C@@H]1[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]1C(=O)O)C=C2)C(=O)[O-])C(=O)O
• Title of publication: Tetraaqua(1,10-phenanthroline)nickel(II) 3,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,5-dicarboxylate
• Authors of publication: Liu, Yun-Yu; Wang, Tian-Hui; Wang, Zhi-Hao; Zhuo, Yu-Jiang; Li, Xing-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m978
• a: 7.446 ± 0.005 Å
• b: 13.583 ± 0.006 Å
• c: 22.982 ± 0.009 Å
• α: 90°
• β: 91.549 ± 0.007°
• γ: 90°
• Cell volume: 2324 ± 2 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: 0.0601
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes