Information card for entry 4078173

Structure parameters

• Formula: C37 H40 F6 Fe N P3
• Calculated formula: C37 H40 F6 Fe N P3
• SMILES: [Fe]12345([P](c6ccccc6)(c6ccccc6)[C@H](C)C[P]1(c1ccccc1)c1ccccc1)(C#[N]C(C)(C)C)[cH]1[cH]2[cH]3[cH]5[cH]41.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.202 ± 0.003 Å
• b: 17.204 ± 0.005 Å
• c: 11.28 ± 0.003 Å
• α: 90°
• β: 114.659 ± 0.01°
• γ: 90°
• Cell volume: 1799.3 ± 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: 0.2153
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No