Information card for entry 4101877

Structure parameters

• Common name: meso-1,1'-(ditertbutylethylenyl)ferrocene
• Formula: C20 H28 Fe
• Calculated formula: C20 H28 Fe
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C([c]15[cH]6[cH]7[cH]8[cH]91)C(C)(C)C)C(C)(C)C
• Title of publication: Strain-Induced Cleavage of Carbon-Carbon Bonds: Bridge Rupture Reactions of Group 8 Dicarba[2]metallocenophanes
• Authors of publication: David E. Herbert; Joe B. Gilroy; Anne Staubitz; Mairi F. Haddow; Jeremy N. Harvey; Ian Manners
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1988 - 1998
• a: 15.334 ± 0.004 Å
• b: 8.573 ± 0.003 Å
• c: 24.431 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3211.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No