Information card for entry 7204611

Structure parameters

• Formula: C14 H12 Co F O6
• Calculated formula: C14 H12 Co F O6
• SMILES: [Co]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)O.C(=O)(CF)[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: 7.833 ± 0.0016 Å
• b: 11.696 ± 0.002 Å
• c: 14.435 ± 0.003 Å
• α: 90°
• β: 100.13 ± 0.03°
• γ: 90°
• Cell volume: 1301.8 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No