Information card for entry 4074145

Structure parameters

• Formula: C31 H32 Fe O3
• Calculated formula: C31 H32 Fe O3
• SMILES: [Fe]12345678([cH]9[cH]8[cH]7[cH]6[cH]59)[c]5([cH]2[cH]4[cH]3[c]15C=O)C#C[C@@]1(O)[C@]2(CC[C@@H]3c4c(CC[C@H]3[C@@H]2CC1)cc(O)cc4)C
• Title of publication: Synthesis of Optically Pureo-Formylcyclopentadienyl Metal Complexes of 17α-Ethynylestradiol. Recognition of the Planar Chirality by the Estrogen Receptor
• Authors of publication: Ferber, Benoît; Top, Siden; Vessières, Anne; Welter, Richard; Jaouen, Gérard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 5730
• a: 9.409 ± 0.001 Å
• b: 13.163 ± 0.003 Å
• c: 20.138 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2494.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No