Information card for entry 4085463

Structure parameters

• Formula: C43 H38 Cl2 F6 Fe O12 P2 S2
• Calculated formula: C43 H34 Cl2 F6 Fe O10 P2 S2
• SMILES: [Fe]123([P](c4c([C@@H]([OH]2)[C@H]([OH]3)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.[Fe]123([P](c4c([C@H]([OH]2)[C@@H]([OH]3)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• 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: 43.471 ± 0.003 Å
• b: 11.9162 ± 0.0006 Å
• c: 17.6349 ± 0.0011 Å
• α: 90°
• β: 90.34 ± 0.003°
• γ: 90°
• Cell volume: 9134.9 ± 1 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No