Information card for entry 4063621

Structure parameters

• Formula: C33 H33 Cl3 Fe P2
• Calculated formula: C33 H33 Cl3 Fe P2
• SMILES: [Fe]12345(Cl)([P](c6ccccc6)(c6ccccc6)[C@H](C)C[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.ClCCl.ClCCl
• 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: 15.05386 ± 0.00013 Å
• b: 10.7824 ± 0.00011 Å
• c: 18.98963 ± 0.00016 Å
• α: 90°
• β: 94.3659 ± 0.0008°
• γ: 90°
• Cell volume: 3073.39 ± 0.05 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: 0.0501
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No