Information card for entry 2229693

Structure parameters

• Chemical name: Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II) pentahydrate
• Formula: C20 H26 Co N4 O13
• Calculated formula: C20 H26 Co N4 O13
• SMILES: [Co]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O.O.O.O.O.[NH3+]c1cccc([NH3+])c1
• Title of publication: Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II) pentahydrate
• Authors of publication: Pasdar, Hoda; Sadat Kashani, Saghi; Ghiasi, Reza; Aghabozorg, Hossein; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m507 - m508
• a: 7.5236 ± 0.0002 Å
• b: 18.02 ± 0.0007 Å
• c: 18.7122 ± 0.0006 Å
• α: 90°
• β: 100.883 ± 0.002°
• γ: 90°
• Cell volume: 2491.28 ± 0.14 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: 0.0764
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes