Information card for entry 4064877

Structure parameters

• Formula: C36 H38 Cl4 Fe I N P2
• Calculated formula: C36 H38 Cl4 Fe I N P2
• SMILES: [I-].[Fe]12345([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)([N]#CC)[cH]1[cH]3[cH]4[cH]2[cH]51.ClCCl.ClCCl
• 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: 9.333 ± 0.003 Å
• b: 10.019 ± 0.004 Å
• c: 11.415 ± 0.005 Å
• α: 88.191 ± 0.017°
• β: 68.322 ± 0.015°
• γ: 71.573 ± 0.014°
• Cell volume: 936.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No