Information card for entry 4305849

Structure parameters

• Formula: C29 H32 B8 Cl2 Fe O2 P2
• Calculated formula: C29 H32 B8 Cl2 Fe O2 P2
• SMILES: ClCCl.[P]1(C[P]([Fe]2345([BH]678[CH]9%10[BH]%1126[BH]269[BH]97%10[BH]7%106[BH]13%112[BH]5%10[BH]4897)(C#[O])C#[O])(c1ccccc1)c1ccccc1)(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: 14.9044 ± 0.0007 Å
• b: 21.1435 ± 0.0009 Å
• c: 21.6197 ± 0.001 Å
• α: 90°
• β: 103.225 ± 0.002°
• γ: 90°
• Cell volume: 6632.4 ± 0.5 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: 0.064
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No