Information card for entry 4064880

Structure parameters

• Formula: C35 H40 Fe I O3 P3
• Calculated formula: C35 H40 Fe I O3 P3
• SMILES: [Fe]12345([P](C[C@H]([P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([P](OC)(OC)OC)[cH]1[cH]5[cH]4[cH]3[cH]21.[I-]
• Title of publication: Diastereomer Ratio of Products as a Mechanistic Probe in Epimerization and Ligand Exchange of Chiral-at-Metal [CpFe(Prophos)NCMe]X (X = I, PF6)
• Authors of publication: Brunner, Henri; Ike, Hayato; Muschiol, Manfred; Tsuno, Takashi; Koyama, Kazuhiro; Kurosawa, Takaki; Zabel, Manfred
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3666
• a: 9.53651 ± 0.00015 Å
• b: 17.08203 ± 0.00019 Å
• c: 11.01212 ± 0.00016 Å
• α: 90°
• β: 110.061 ± 0.0017°
• γ: 90°
• Cell volume: 1685.06 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0498
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No