Information card for entry 2228696

Structure parameters

• Chemical name: Bis[μ-4-(4-carboxyphenoxy)phthalato]bis[triaquanickel(II)]
• Formula: C30 H28 Ni2 O20
• Calculated formula: C30 H28 Ni2 O20
• SMILES: C12=[O][Ni](OC(=O)c3c2ccc(c3)Oc2ccc(cc2)C(=O)O)(OC2c3c(C(=O)O[Ni](O1)([O]=2)([OH2])([OH2])[OH2])cc(cc3)Oc1ccc(cc1)C(=O)O)([OH2])([OH2])[OH2]
• Title of publication: Bis[μ-4-(4-carboxyphenoxy)phthalato]bis[triaquanickel(II)]
• Authors of publication: Cai, Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m60
• a: 14.4173 ± 0.0009 Å
• b: 9.5002 ± 0.0006 Å
• c: 11.2857 ± 0.0007 Å
• α: 90°
• β: 92.632 ± 0.001°
• γ: 90°
• Cell volume: 1544.14 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes