Information card for entry 7204610

Structure parameters

• Formula: C14 H11 Co F2 O6
• Calculated formula: C14 H11 Co F2 O6
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(=O)O)[Co]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)O.C(=O)(C(F)F)[O-]
• Title of publication: Reversible gas?solid reactions between the organometallic zwitterion [CoIII(?5-C5H4COOH)(?5-C5H4COO)] and vapours of difluoro- and chloro-acetic acids
• Authors of publication: Braga, Dario; Maini, Lucia; Mazzotti, Michele; Rubini, Katia; Grepioni, Fabrizia
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 29
• Pages of publication: 154
• a: 12.588 ± 0.003 Å
• b: 11.726 ± 0.002 Å
• c: 8.987 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1326.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No