Information card for entry 2014965

Structure parameters

• Chemical name: sodium hexaamminecobalt(III) tetrakis(4-fluorobenzoate) monohydrate
• Formula: C28 H36 Co F4 N6 Na O9
• Calculated formula: C28 H36 Co F4 N6 Na O9
• SMILES: C(=O)(c1ccc(cc1)F)[O-].C(=O)(c1ccc(F)cc1)[O-].[Na+].Fc1ccc(C(=O)[O-])cc1.[NH3][Co]([NH3])([NH3])([NH3])([NH3])[NH3].O.C(=O)(c1ccc(cc1)F)[O-]
• Title of publication: Second-sphere coordination in anion binding: sodium hexaamminecobalt(III) tetrakis(4-fluorobenzoate) monohydrate
• Authors of publication: Sharma, Raj Pal; Bala, Ritu; Sharma, Rajni; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m356 - m358
• a: 16.193 ± 0.0004 Å
• b: 33.45 ± 0.0009 Å
• c: 6.5169 ± 0.0002 Å
• α: 90°
• β: 112.349 ± 0.001°
• γ: 90°
• Cell volume: 3264.77 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes