Information card for entry 4316954

Structure parameters

• Formula: C55 H66 B Br Fe N2 O P2
• Calculated formula: C55 H66 B Br Fe N2 O P2
• SMILES: [Fe]123(Br)([P](CC=[N]2[C@H]([C@@H]([N]3=CC[P]1(C(C)C)C(C)C)c1ccccc1)c1ccccc1)(C(C)C)C(C)C)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.8978 ± 0.0003 Å
• b: 16.6086 ± 0.0003 Å
• c: 23.5406 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5042.74 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No