Information card for entry 4077780

Structure parameters

• Formula: C12 H10 Co F6 O4 P
• Calculated formula: C12 H8 Co F6 O4 P
• SMILES: [c]12(C(=O)O)[Co]3456789([c]%10([cH]3[cH]7[cH]8[cH]4%10)C(=O)O)[cH]1[cH]6[cH]9[cH]25.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Hydrogen Bonds within an Ionic Environment: The Remarkable Behavior of the Zwitterion [CoIII(η5-C5H4COOH)(η5-C5H4COO)]
• Authors of publication: Braga, Dario; Maini, Lucia; Polito, Marco; Grepioni, Fabrizia
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2577
• a: 10.99 ± 0.02 Å
• b: 9.93 ± 0.01 Å
• c: 7.462 ± 0.008 Å
• α: 90°
• β: 120.48 ± 0.01°
• γ: 90°
• Cell volume: 701.8 ± 1.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.208
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No