Information card for entry 4077040

Structure parameters

• Formula: C40 H38 Fe O3 P2
• Calculated formula: C40 H38 Fe O3 P2
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[c]49P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)[C@H]1OCC[C@H](O1)COC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Selective Functionalization of Chiral Ferrocenyl Acetals. Easy Access to Various Tri- and Tetrasubstituted Ferrocenes with Controlled Geometry
• Authors of publication: Chiffre, Jérôme; Coppel, Yannick; Balavoine, Gilbert G. A.; Daran, Jean-Claude; Manoury, Eric
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 4552
• a: 10.0638 ± 0.0009 Å
• b: 14.8937 ± 0.0013 Å
• c: 22.594 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3386.6 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No