Information card for entry 4120335

Structure parameters

• Formula: C8 H22 B14 Fe
• Calculated formula: C8 H22 B14 Fe
• SMILES: [Fe]123456789%10%11[C]%12%13([CH]%14%152[BH]2%165[CH]51[BH]1%174[BH]43%12[BH]3%13%14[BH]%12%15%16[BH]251[BH]%1743%12)CC[C]126[CH]348[BH]56%11[CH]87[BH]7%11%10[BH]%1091[BH]123[BH]246[BH]587[BH]%11%1012
• Title of publication: Syntheses and Structural Characterizations of Inorganic ansa-Metallocene Analogues: ansa-Ferratricarbadecaboranes
• Authors of publication: Brendan Gleeson; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12407 - 12413
• a: 7.8737 ± 0.0004 Å
• b: 16.7333 ± 0.001 Å
• c: 12.7705 ± 0.0006 Å
• α: 90°
• β: 102.676 ± 0.002°
• γ: 90°
• Cell volume: 1641.54 ± 0.15 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• 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: 0.0284
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No