Information card for entry 7003712

Structure parameters

• Formula: C21 H27 B Fe O P2
• Calculated formula: C21 H27 B Fe O P2
• SMILES: [Fe]1234([P](C)(C)C)([P](c5ccccc5)(c5ccccc5)[BH3])([cH]5[cH]1[cH]2[cH]3[cH]45)C#[O]
• Title of publication: Synthesis and dehydrocoupling reactivity of iron and ruthenium phosphine‒borane complexes
• Authors of publication: Lee, Kajin; Clark, Timothy J.; Lough, Alan J.; Manners, Ian
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 20
• Pages of publication: 2732 - 2740
• a: 15.5704 ± 0.0006 Å
• b: 9.2138 ± 0.0004 Å
• c: 15.2599 ± 0.0007 Å
• α: 90°
• β: 107.608 ± 0.003°
• γ: 90°
• Cell volume: 2086.66 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No