Information card for entry 4064884

Structure parameters

• Formula: C34 H37 Fe O3 P3
• Calculated formula: C34 H37 Fe O3 P3
• SMILES: [Fe]12345([P](c6ccccc6)(c6ccccc6)C[C@H]([P]1(c1ccccc1)c1ccccc1)C)([P](OC)(OC)[O])[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 9.0022 ± 0.0001 Å
• b: 19.6793 ± 0.0003 Å
• c: 21.4058 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3792.19 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No