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Information card for entry 7111361
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| Coordinates | 7111361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-aminothiphenol |
|---|---|
| Formula | C6 H7 N S |
| Calculated formula | C6 H7 N S |
| SMILES | [S-]c1ccc([NH3+])cc1 |
| Title of publication | Proton transfer and N(+)?H?S(?) hydrogen bonds in the crystal structure of 4-aminothiophenol |
| Authors of publication | Jetti, Ram K. R.; Boese, Roland; Thakur, Tejender S.; Vangala, Venu R.; Desiraju, Gautam R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2004 |
| Journal issue | 22 |
| Pages of publication | 2526 - 2527 |
| a | 7.2305 ± 0.0012 Å |
| b | 5.8513 ± 0.001 Å |
| c | 7.7552 ± 0.0013 Å |
| α | 90° |
| β | 107.364 ± 0.003° |
| γ | 90° |
| Cell volume | 313.15 ± 0.09 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180227 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/13. |
7111361.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7111361.cif |
| 96457 | 2014-01-29 | cif/ Adding structures of 7111361 via cif-deposit CGI script. |
7111361.cif |
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Users of the data should acknowledge the original authors of the
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