Information card for entry 4081360

Structure parameters

• Formula: C49 H52 F6 Fe O3 P4
• Calculated formula: C49 H52 F6 Fe O3 P4
• SMILES: [Fe]12345([P](c6ccccc6)(c6ccccc6)C[C@H]([P]1(c1ccccc1)c1ccccc1)C)([P](OC)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-].O(C(=O)C)CC
• Title of publication: Tuning the Dissociation of the Fe‒PPh2(OR) Bond in Chiral-at-Metal Complexes [CpFe(Prophos)PPh2(OR)]PF6(R = Me, Et,iPr,tBu). The Preparative Trick of N2Bubbling
• Authors of publication: Brunner, Henri; Kurosawa, Takaki; Muschiol, Manfred; Tsuno, Takashi; Balázs, Gábor; Bodensteiner, Michael
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4904
• a: 11.36 ± 0.004 Å
• b: 18.091 ± 0.005 Å
• c: 11.767 ± 0.003 Å
• α: 90°
• β: 107.386 ± 0.01°
• γ: 90°
• Cell volume: 2307.8 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No