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Information card for entry 4510565
Preview
| Coordinates | 4510565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-nitro-thiobenzamide |
|---|---|
| Formula | C7 H6 N2 O2 S |
| Calculated formula | C7 H6 N2 O2 S |
| SMILES | c1(c(cccc1)N(=O)=O)C(=S)N |
| Title of publication | Crystal Landscape of Primary Aromatic Thioamides |
| Authors of publication | Eccles, Kevin S.; Morrison, Robin E.; Maguire, Anita R.; Lawrence, Simon E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 2753 |
| a | 9.077 ± 0.007 Å |
| b | 12.808 ± 0.01 Å |
| c | 7.145 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 830.7 ± 1 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191062 (current) | 2017-01-29 | cif/4/51/05/ (antanas@kurmis) Correcting a typo in the data item name by changing it from '_geom_torsion_atm_site_label_1' to '_geom_torsion_atom_site_label_1' in entry 4510565. |
4510565.cif |
| 179652 | 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 4/51/05. |
4510565.cif |
| 119066 | 2014-07-05 | cif/ Updating files of 4510565, 4510566, 4510567, 4510568, 4510569, 4510570, 4510571, 4510572, 4510573, 4510574, 4510575, 4510576, 4510577, 4510578 Original log message: Adding full bibliography for 4510565--4510578.cif. |
4510565.cif |
| 112624 | 2014-05-03 | cif/ Adding structures of 4510565, 4510566, 4510567, 4510568, 4510569, 4510570, 4510571 via cif-deposit CGI script. |
4510565.cif |
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Users of the data should acknowledge the original authors of the
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