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Information card for entry 4510937
Preview
| Coordinates | 4510937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H5 F |
|---|---|
| Calculated formula | C8 H5 F |
| SMILES | Fc1ccc(C#C)cc1 |
| Title of publication | Structural Variability in the Monofluoroethynylbenzenes Mediated through Interactions Involving “Organic” Fluorine |
| Authors of publication | Dikundwar, Amol G.; Sathishkumar, Ranganathan; Guru Row, Tayur N.; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 3954 |
| a | 7.101 ± 0.002 Å |
| b | 6.5984 ± 0.0018 Å |
| c | 13.273 ± 0.004 Å |
| α | 90° |
| β | 99.882 ± 0.004° |
| γ | 90° |
| Cell volume | 612.7 ± 0.3 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510937.cif |
| 179656 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09. |
4510937.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' |
4510937.cif |
| 114214 | 2014-05-22 | cif/ Adding structures of 4510937 via cif-deposit CGI script. |
4510937.cif |
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Users of the data should acknowledge the original authors of the
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