Information card for entry 2013458

Structure parameters

• Chemical name: ferricenyltrifluoroborate
• Formula: C10 H9 B F3 Fe
• Calculated formula: C10 H9 B F3 Fe
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[B](F)(F)F
• Title of publication: The twinned structure of ferricenyltrifluoroborate
• Authors of publication: Bats, Jan W.; Ma, Kuangbiao; Wagner, Matthias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m355 - m357
• a: 6.8603 ± 0.001 Å
• b: 11.248 ± 0.002 Å
• c: 12.804 ± 0.003 Å
• α: 90°
• β: 100.29 ± 0.013°
• γ: 90°
• Cell volume: 972.1 ± 0.3 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes