Information card for entry 4063626

Structure parameters

• Formula: C47 H47 F6 Fe O P3
• Calculated formula: C47 H47 F6 Fe O P3
• SMILES: [Fe]12345([P](C[C@H]([P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]5[cH]4[cH]3[cH]21.c1(ccccc1)C.c1(ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chiral-at-Metal Compounds [CpFe(Prophos)L] (L = Cl, I, CN), [CpFe(Prophos)CO]X (X = I, PF6), and [IndFe(Prophos)CO]I
• Authors of publication: Brunner, Henri; Ike, Hayato; Muschiol, Manfred; Tsuno, Takashi; Umegaki, Naohisa; Zabel, Manfred
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 414
• a: 10.58374 ± 0.00015 Å
• b: 16.23445 ± 0.00017 Å
• c: 24.3432 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4182.68 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0408
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No