Information card for entry 4078170

Structure parameters

• Formula: C39 H42 Fe I N P2
• Calculated formula: C39 H42 Fe I N P2
• SMILES: [I-].[Fe]12345(C#[N]C6CCCCC6)([P]([C@@H](C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[cH]1[cH]4[cH]2[cH]3[cH]51
• 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: 11.063 ± 0.003 Å
• b: 14.721 ± 0.004 Å
• c: 11.631 ± 0.004 Å
• α: 90°
• β: 117.106 ± 0.015°
• γ: 90°
• Cell volume: 1686.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0399
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No