Information card for entry 7005356

Structure parameters

• Formula: C6 H5 B7 F3 Fe2 N O6
• Calculated formula: C6 H5 B7 F3 Fe2 N O6
• SMILES: [Fe]1234([Fe]56(C#[O])(N=O)([B]783(F)[BH]391[CH]1%10[BH]%11%12%13[BH]731[B]58%12(F)[B]46%13([BH]29%10%11)F)C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and reactivity of fluorinated ferracarborane anions.
• Authors of publication: Franken, Andreas; Hodson, Bruce E.; McGrath, Thomas D.; Stone, F Gordon A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 22
• Pages of publication: 2254 - 2262
• a: 7.7205 ± 0.0004 Å
• b: 30.2753 ± 0.0013 Å
• c: 13.3901 ± 0.0006 Å
• α: 90°
• β: 105.357 ± 0.002°
• γ: 90°
• Cell volume: 3018.1 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No