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Information card for entry 4503927
Preview
| Coordinates | 4503927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C8 H4 Br F3 O |
|---|---|
| Calculated formula | C8 H4 Br F3 O |
| SMILES | Brc1ccc(C(=O)C(F)(F)F)cc1 |
| Title of publication | Variability in Halogen Interactions: In situ Cryocrystallization of Low Melting Substituted Trifluoroacetophenones |
| Authors of publication | Chopra, Deepak; Thiruvenkatam, Vijay; Manjunath, S. G.; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 868 |
| a | 11.862 ± 0.01 Å |
| b | 10.237 ± 0.009 Å |
| c | 7.298 ± 0.006 Å |
| α | 90° |
| β | 101.11 ± 0.015° |
| γ | 90° |
| Cell volume | 869.6 ± 1.3 Å3 |
| Cell temperature | 135 ± 2 K |
| Ambient diffraction temperature | 135 ± 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503927.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503927.cif |
| 179574 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39. |
4503927.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4503927.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503927.cif |
| 44821 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503927 via cif-deposit CGI script. |
4503927.cif |
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Users of the data should acknowledge the original authors of the
structural data.