Information card for entry 7003711

Structure parameters

• Formula: C19 H18 B Fe O2 P
• Calculated formula: C19 H18 B Fe O2 P
• SMILES: [Fe]1234([P](c5ccccc5)(c5ccccc5)[BH3])([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])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: 13.1693 ± 0.0003 Å
• b: 9.883 ± 0.0004 Å
• c: 13.8078 ± 0.0005 Å
• α: 90°
• β: 102.9 ± 0.002°
• γ: 90°
• Cell volume: 1751.76 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No