Information card for entry 4078172

Structure parameters

• Formula: C37 H40 Fe I N P2
• Calculated formula: C37 H40 Fe I N P2
• SMILES: [I-].[Fe]12345([P](c6ccccc6)(c6ccccc6)C[C@H]([P]1(c1ccccc1)c1ccccc1)C)(C#[N]C(C)(C)C)[cH]1[cH]2[cH]3[cH]5[cH]41
• Title of publication: 16- and 17-Electron Intermediates in the MeCN/RNC Exchange in Chiral-at-Metal [CpFe(Prophos)NCMe]X (X = I, PF6)
• Authors of publication: Brunner, Henri; Kurosawa, Takaki; Muschiol, Manfred; Tsuno, Takashi; Ike, Hayato
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3395
• a: 9.828 ± 0.003 Å
• b: 16.854 ± 0.003 Å
• c: 20.244 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3353.2 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No