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Information card for entry 4509015
Preview
| Coordinates | 4509015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H7 N O2 |
|---|---|
| Calculated formula | C7 H7 N O2 |
| Title of publication | Molecular and Crystal Structure of Low Melting Nitrotoluene Isomers |
| Authors of publication | Yakovenko, Andrey A.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 57 |
| a | 7.888 ± 0.013 Å |
| b | 11.611 ± 0.018 Å |
| c | 7.537 ± 0.011 Å |
| α | 90° |
| β | 90.15 ± 0.03° |
| γ | 90° |
| Cell volume | 690.3 ± 1.9 Å3 |
| Cell temperature | 270 ± 2 K |
| Ambient diffraction temperature | 270 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179626 (current) | 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 4/50/90. |
4509015.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 {}' |
4509015.cif |
| 97075 | 2014-01-29 | cif/ Adding structures of 4509013, 4509014, 4509015, 4509016 via cif-deposit CGI script. |
4509015.cif |
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Users of the data should acknowledge the original authors of the
structural data.