Information card for entry 4327159

Structure parameters

• Common name: Coenox2-BPY-BP
• Formula: C34 H46 Co2 N6 O23
• Calculated formula: C34 H46 Co2 N6 O23
• SMILES: [Co]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)[NH2]CC[NH2]3.[Co]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)[NH2]CC[NH2]3.[nH+]1ccc(cc1)c1cc[nH+]cc1.Oc1ccc(cc1)c1ccc(O)cc1.O.O.O.O.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: 24.49 ± 0.003 Å
• b: 7.1666 ± 0.0009 Å
• c: 23.967 ± 0.003 Å
• α: 90°
• β: 109.581 ± 0.003°
• γ: 90°
• Cell volume: 3963.2 ± 0.9 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: 0.0876
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No