Information card for entry 4305850

Structure parameters

• Formula: C19 H28 B8 Cl2 Fe N O2 P
• Calculated formula: C19 H28 B8 Cl2 Fe N O2 P
• SMILES: [P]1([B]2345[BH]678[CH]9%10[BH]%11%126[BH]6%13%10[BH]279[BH]246[BH]4%12%13[Fe]38%11([BH]524)(C#[O])(C#[O])[N](C1)(C)C)(c1ccccc1)c1ccccc1.ClCCl
• 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: 15.2504 ± 0.0017 Å
• b: 14.8275 ± 0.0017 Å
• c: 23.127 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5229.6 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No