Information card for entry 4077471

Structure parameters

• Formula: C8 H18 B10 Fe O4
• Calculated formula: C8 H18 B10 Fe O4
• SMILES: [Fe]1234(C#[O])(C#[O])(C#[O])[CH]567[BH]891[B]1%102([BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[O]1CCCC1
• Title of publication: Synthesis and Reactivity of Monocarbollide Carbonyl Complexes of Iron and Molybdenum with Icosahedral Frameworks†
• Authors of publication: Ellis, Dianne D.; Franken, Andreas; Jelliss, Paul A.; Stone, F. Gordon A.; Yu, Pui-Yin
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1993
• a: 17.5961 ± 0.0014 Å
• b: 16.6039 ± 0.0013 Å
• c: 16.8279 ± 0.0013 Å
• α: 90°
• β: 102.73 ± 0.02°
• γ: 90°
• Cell volume: 4795.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No