Information card for entry 2005842

Structure parameters

• Chemical name: tricarbonyl(2-methoxycyclohexadienyl)-iron(II)-tatrafluoroborate
• Formula: C10 H9 B F4 Fe O4
• Calculated formula: C10 H9 B F4 Fe O4
• SMILES: [Fe]1234(C#[O])(C#[O])(C#[O])[C]5(=[CH]4[CH]3=[CH]2CC15)OC.[B](F)(F)(F)[F-]
• Title of publication: Tetrafluoroborate Salt of Tricarbonyl(2-methoxy-η^5^-cyclohexadienyl)iron(II)
• Authors of publication: DeBord, J. R. D.; George, T. A.; Ross, II, C. R.; Stezowski, J. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 45 - 47
• a: 9.3811 ± 0.0011 Å
• b: 13.2775 ± 0.0012 Å
• c: 10.487 ± 0.001 Å
• α: 90°
• β: 98.177 ± 0.009°
• γ: 90°
• Cell volume: 1293 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.1174
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No