Information card for entry 4316952

Structure parameters

• Formula: C67 H78 B2 Cl2 Fe N4 P2
• Calculated formula: C67 H78 B2 Cl2 Fe N4 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: 23.6919 ± 0.0006 Å
• b: 11.9363 ± 0.0002 Å
• c: 24.7617 ± 0.0006 Å
• α: 90°
• β: 118.399 ± 0.0008°
• γ: 90°
• Cell volume: 6159.8 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.115
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No