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Information card for entry 8102169
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Coordinates | 8102169.cif |
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Chemical name | 1,3,5-tri(tert-butyl)benzene-cyclopentadienyl-iron trifluorodimethylsilicate |
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Formula | C25 H41 F3 Fe Si |
Calculated formula | C25 H41 F3 Fe Si |
SMILES | [Fe]123456789([cH]%10[cH]4C3[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 Å3 |
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 |
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