Information card for entry 4316955

Structure parameters

• Formula: C39 H50 B Br Fe N2 O P2
• Calculated formula: C39 H50 B Br Fe N2 O P2
• Title of publication: Iron Complexes for the Catalytic Transfer Hydrogenation of Acetophenone: Steric and Electronic Effects Imposed by Alkyl Substituents at Phosphorus
• Authors of publication: Paraskevi O. Lagaditis; Alan J. Lough; Robert H. Morris
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10057 - 10066
• a: 25.8207 ± 0.0005 Å
• b: 29.192 ± 0.0006 Å
• c: 10.1299 ± 0.0002 Å
• α: 90°
• β: 98.109 ± 0.01°
• γ: 90°
• Cell volume: 7559.1 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No