Information card for entry 4327158

Structure parameters

• Common name: Coenox2-bpy-H2O
• Formula: C22 H28 Co2 N6 O17
• Calculated formula: C22 H28 Co2 N6 O17
• SMILES: [Co]123([NH2]CC[NH2]3)(OC(=O)C(=O)O2)OC(=O)C(=O)O1.[Co]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)[NH2]CC[NH2]3.[nH+]1ccc(cc1)c1cc[nH+]cc1.O
• Title of publication: Hydrogen-Bonded Inclusion Compounds with Reversed Polarity: Anionic Metal-Complexes and Cationic Organic Linkers
• Authors of publication: M. Jaya Prakash; Slavi C. Sevov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12739 - 12746
• a: 18.804 ± 0.002 Å
• b: 10.1968 ± 0.0012 Å
• c: 14.8753 ± 0.0017 Å
• α: 90°
• β: 92.448 ± 0.003°
• γ: 90°
• Cell volume: 2849.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No