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Information card for entry 8102169
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| Coordinates | 8102169.cif |
|---|
| 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]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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296806 (current) | 2024-12-09 | Corrected misspelt variants of the '_diffrn_measured_fraction_theta_full' and '_diffrn_measured_fraction_theta_max' data names in multiple entries. |
8102169.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102169.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102169.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102169.cif |
| 12908 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102169 via cif-deposit CGI script. |
8102169.cif |
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