Information card for entry 4085464

Structure parameters

• Formula: C44 H42 Fe N2 O4 P2 S
• Calculated formula: C44 H42 Fe N2 O4 P2 S
• Title of publication: Cooperative Metal‒Ligand Reactivity and Catalysis in Low-Spin Ferrous Alkoxides
• Authors of publication: Chu, Wan-Yi; Zhou, Xiaoyuan; Rauchfuss, Thomas B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1619
• a: 14.2468 ± 0.0009 Å
• b: 23.919 ± 0.0014 Å
• c: 15.9804 ± 0.001 Å
• α: 90°
• β: 110.41 ± 0.003°
• γ: 90°
• Cell volume: 5103.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0959
• 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: Yes
• Has Fobs: No