Information card for entry 4078171

Structure parameters

• Formula: C39 H42 F6 Fe N P3
• Calculated formula: C39 H42 F6 Fe N P3
• SMILES: [Fe]12345([P](c6ccccc6)(C[C@H]([P]1(c1ccccc1)c1ccccc1)C)c1ccccc1)(C#[N]C1CCCCC1)[cH]1[cH]4[cH]5[cH]2[cH]31.[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: 10.01 ± 0.004 Å
• b: 17.66 ± 0.006 Å
• c: 10.919 ± 0.004 Å
• α: 90°
• β: 110.235 ± 0.016°
• γ: 90°
• Cell volume: 1811.1 ± 1.2 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: 0.0407
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No