Information card for entry 7117053

Structure parameters

• Formula: C18 H18 Fe Si
• Calculated formula: C18 H18 Fe Si
• SMILES: [Fe]12345678([cH]9[c]%102[c]3([Si](c2c%10cccc2)(C)C)[cH]1[cH]69)[cH]1[cH]7[cH]5[cH]4[cH]81
• Title of publication: Enantioselective synthesis of planar-chiral benzosiloloferrocenes by Rh-catalyzed intramolecular C-H silylation
• Authors of publication: Takanori Shibata; Tsubasa Shizuno; Tomoya Sasaki
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7802
• a: 9.6741 ± 0.0004 Å
• b: 10.9465 ± 0.0006 Å
• c: 29.0292 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3074.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0583
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No