Information card for entry 7002981

Structure parameters

• Formula: C28 H28 Fe O2
• Calculated formula: C28 H28 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C(=C(CC)\c1ccc(cc1)OC)c1ccc(cc1)OC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis, oxidation chemistry and cytotoxicity studies on ferrocene derivatives of diethylstilbestrol
• Authors of publication: Tan, Yong Leng Kelvin; Pigeon, Pascal; Hillard, Elizabeth A.; Top, Siden; Plamont, Marie-Aude; Vessières, Anne; McGlinchey, Michael J.; Müller-Bunz, Helge; Jaouen, Gérard
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 48
• Pages of publication: 10871 - 10881
• a: 9.0998 ± 0.0008 Å
• b: 10.418 ± 0.0011 Å
• c: 12.3362 ± 0.0012 Å
• α: 97.949 ± 0.007°
• β: 96.147 ± 0.007°
• γ: 96.436 ± 0.006°
• Cell volume: 1141.99 ± 0.19 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002980
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No