Information card for entry 4305848

Structure parameters

• Formula: C17 H20 B8 Cl Fe O3 P
• Calculated formula: C17 H20 B8 Cl Fe O3 P
• SMILES: ClC[P]([B]123[Fe]456([BH]789[CH]%10%11[BH]%1247[BH]47%10[BH]%108%11[BH]27([BH]15%124)[BH]369%10)(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1
• 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: 10.0669 ± 0.0015 Å
• b: 22.458 ± 0.003 Å
• c: 10.9514 ± 0.0017 Å
• α: 90°
• β: 115.722 ± 0.002°
• γ: 90°
• Cell volume: 2230.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No