Information card for entry 4305847

Structure parameters

• Formula: C17 H20 B8 Cl Fe O3 P
• Calculated formula: C17 H20 B8 Cl Fe O3 P
• SMILES: [Fe]1234(C#[O])(C#[O])(C#[O])[BH]567[CH]89[BH]%1015[BH]158[BH]869[BH]695[BH]2%101[BH]49[B]3786[P](c1ccccc1)(c1ccccc1)CCl
• Title of publication: Formation of Intramolecular Rings in Ferramonocarbollide Complexes
• Authors of publication: Andreas Franken; Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8788 - 8797
• a: 15.7274 ± 0.0009 Å
• b: 7.5487 ± 0.0005 Å
• c: 19.0021 ± 0.0012 Å
• α: 90°
• β: 101.18 ± 0.004°
• γ: 90°
• Cell volume: 2213.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No