Information card for entry 2228964

Structure parameters

• Chemical name: Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato)nickelate(II) pentahydrate
• Formula: C20 H26 N4 Ni O13
• Calculated formula: C20 H26 N4 Ni O13
• SMILES: O.[Ni]1234([n]5c(cccc5C(=O)O2)C(=O)O4)[n]2c(cccc2C(=O)O1)C(=O)O3.[NH3+]c1cc([NH3+])ccc1.O.O.O.O
• Title of publication: Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato)nickelate(II) pentahydrate
• Authors of publication: Pasdar, Hoda; Sadat Kashani, Saghi; Aghabozorg, Hossein; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m193 - m194
• a: 7.5331 ± 0.0015 Å
• b: 18.085 ± 0.004 Å
• c: 18.578 ± 0.004 Å
• α: 90°
• β: 100.9 ± 0.03°
• γ: 90°
• Cell volume: 2485.3 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes