Information card for entry 8102169

Structure parameters

• Chemical name: 1,3,5-tri(tert-butyl)benzene-cyclopentadienyl-iron trifluorodimethylsilicate
• Formula: C25 H41 F3 Fe Si
• Calculated formula: C25 H41 F3 Fe Si
• SMILES: [Fe]123456789([cH]%10[cH]4[cH]3[cH]2[cH]1%10)[c]1([cH]5[c]6([cH]7[c]8([cH]91)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Si](F)(F)(F)(C)C
• Title of publication: Crystal structure of 1,3,5-tri(tert-butyl)benzenecyclopentadienyl- iron trifluorodimethylsilicate, [Fe(C~5~H~5~){C~6~H~3~(C~4~H~9~)~3~}] [Si(CH~3~)~2~F~3~]
• Authors of publication: Ernst, Richard D.; Harvey, Benjamin G.; Bode, Stefan; Arif, Atta M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 337 - 338
• a: 14.4031 ± 0.0004 Å
• b: 15.568 ± 0.0005 Å
• c: 11.0762 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483.59 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No