Information card for entry 4085461

Structure parameters

• Formula: C41 H33 Fe N O3 P2
• Calculated formula: C41 H33 Fe N O3 P2
• SMILES: [Fe]123([P](c4c([C@@H](O3)[C@H](O2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)([N]#CC)C#[O]
• 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: 10.505 ± 0.003 Å
• b: 16.422 ± 0.004 Å
• c: 10.768 ± 0.003 Å
• α: 90°
• β: 111.171 ± 0.014°
• γ: 90°
• Cell volume: 1732.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No