Information card for entry 2230687

Structure parameters

• Chemical name: Acetonitriledicarbonyl(η^5^-pentamethylcyclopentadienyl)iron(II) tetrafluoridoborate
• Formula: C14 H18 B F4 Fe N O2
• Calculated formula: C14 H18 B F4 Fe N O2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]2345(C#[O])(C#[O])[N][C]C)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Acetonitriledicarbonyl(η^5^-pentamethylcyclopentadienyl)iron(II) tetrafluoridoborate
• Authors of publication: M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Bala, Muhammad D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m924
• a: 17.6211 ± 0.0017 Å
• b: 6.5141 ± 0.0007 Å
• c: 14.5794 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes