Information card for entry 4074144

Structure parameters

• Formula: C14 H14 I Mn O6
• Calculated formula: C14 H14 I Mn O6
• SMILES: I[c]12[Mn]345(C#[O])(C#[O])([c]1([C@H]1OCC[C@H](O1)COC)[cH]3[cH]4[cH]25)C#[O]
• 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: 11.167 ± 0.002 Å
• b: 6.579 ± 0.001 Å
• c: 11.698 ± 0.002 Å
• α: 90°
• β: 109.232 ± 0.005°
• γ: 90°
• Cell volume: 811.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0295
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No