Information card for entry 4087814

Structure parameters

• Formula: C21 H28 Fe Si
• Calculated formula: C21 H28 Fe Si
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)[Si](C1C=CCC=C1)(C(C)(C)C)C
• Title of publication: The Cyclohexadienyl-Leaving-Group Approach toward Donor-Stabilized Silylium Ions
• Authors of publication: Simonneau, Antoine; Biberger, Tobias; Oestreich, Martin
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 3927
• a: 9.4111 ± 0.0003 Å
• b: 18.4555 ± 0.0005 Å
• c: 21.4276 ± 0.0008 Å
• α: 90°
• β: 93.483 ± 0.003°
• γ: 90°
• Cell volume: 3714.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No