Information card for entry 4063622

Structure parameters

• Formula: C32 H31 Fe I P2
• Calculated formula: C32 H31 Fe I P2
• SMILES: I[Fe]12345([P](c6ccccc6)(c6ccccc6)C[C@H]([P]1(c1ccccc1)c1ccccc1)C)[cH]1[cH]5[cH]4[cH]3[cH]21
• 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: 8.5056 ± 0.0002 Å
• b: 15.0338 ± 0.0004 Å
• c: 10.9136 ± 0.0002 Å
• α: 90°
• β: 93.126 ± 0.002°
• γ: 90°
• Cell volume: 1393.46 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No