Information card for entry 7003713

Structure parameters

• Formula: C23 H36 B Fe P3
• Calculated formula: C23 H36 B Fe P3
• SMILES: [Fe]1234([P](C)(C)C)([P](C)(C)C)([P](c5ccccc5)(c5ccccc5)[BH3])[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 9.6143 ± 0.0002 Å
• b: 13.9049 ± 0.0002 Å
• c: 18.167 ± 0.0004 Å
• α: 90°
• β: 90.531 ± 0.0011°
• γ: 90°
• Cell volume: 2428.57 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No