Information card for entry 2236781

Structure parameters

• Chemical name: Triaqua(cyclohex-4-ene-1,2-dicarboxylato-κ<i>O</i>^1^)(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')cobalt(II)
• Formula: C20 H22 Co N2 O7
• Calculated formula: C20 H22 Co N2 O7
• SMILES: [Co]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-])([OH2])([OH2])[OH2].[Co]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-])([OH2])([OH2])[OH2]
• Title of publication: Triaqua(cyclohex-4-ene-1,2-dicarboxylato-κ<i>O</i>^1^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)
• Authors of publication: Li, Hai-Ye; Wang, Cheng; Huang, Fu-Ping; Jiang, Yi-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1375 - m1376
• a: 8.173 ± 0.0016 Å
• b: 20.21 ± 0.004 Å
• c: 12.068 ± 0.002 Å
• α: 90°
• β: 91.44 ± 0.03°
• γ: 90°
• Cell volume: 1992.7 ± 0.6 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: 0.0837
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes