Information card for entry 4063627

Structure parameters

• Formula: C76 H74 Fe2 I2 O4 P4
• Calculated formula: C76 H72 Fe2 I2 O3 P4
• SMILES: [Fe]12345([P]([C@@H](C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([c]16[c]5([cH]4[cH]3[cH]21)cccc6)C#[O].OCC.[I-]
• 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: 11.4521 ± 0.00019 Å
• b: 22.1285 ± 0.0003 Å
• c: 13.6647 ± 0.00018 Å
• α: 90°
• β: 90.8993 ± 0.0014°
• γ: 90°
• Cell volume: 3462.45 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0451
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No