Information card for entry 4068322

Structure parameters

• Formula: C31 H40 Fe O2.5
• Calculated formula: C31 H39 Fe O2.5
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#C[C@]1([C@]2(CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)O)[C@@H]2CC1)C)O)[cH]1[cH]8[cH]7[cH]6[cH]51.O
• Title of publication: Synthesis and Structure Activity Relationship of Organometallic Steroidal Androgen Derivatives
• Authors of publication: Top, Siden; Thibaudeau, Céline; Vessières, Anne; Brulé, Emilie; Le Bideau, Franck; Joerger, Jean-Michel; Plamont, Marie-Aude; Samreth, Soth; Edgar, Alan; Marrot, Jérôme; Herson, Patrick; Jaouen, Gérard
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1414
• a: 25.967 ± 0.003 Å
• b: 25.967 ± 0.004 Å
• c: 8.1833 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5517.9 ± 1.3 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No