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Information card for entry 8101678
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| Coordinates | 8101678.cif |
|---|---|
| External links | PubChem |
| Chemical name | syn-4-(p-trifluoromethylphenyl)-2,4,6-triphenyl-4H-thiopyran-1-oxide |
|---|---|
| Formula | C30 H21 F3 O S |
| Calculated formula | C30 H21 F3 O S |
| Title of publication | Crystal structure of syn-4-(p-trifluoromethylphenyl)-2,4,6-triphenyl- 4H-thiopyran-1-oxide, C~30~H~21~F~3~OS |
| Authors of publication | F. Jafarpour; H. Pirelahi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 15 - 16 |
| a | 20.269 ± 0.005 Å |
| b | 9.858 ± 0.002 Å |
| c | 12.641 ± 0.003 Å |
| α | 90° |
| β | 107.719 ± 0.005° |
| γ | 90° |
| Cell volume | 2406 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1351 |
| Residual factor for significantly intense reflections | 0.0809 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101678.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. |
8101678.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
8101678.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101678.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101678.cif |
| 12417 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101678 via cif-deposit CGI script. |
8101678.cif |
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