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Information card for entry 4508166
Preview
| Coordinates | 4508166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 N2 O4 S |
|---|---|
| Calculated formula | C12 H10 N2 O4 S |
| SMILES | S(=O)(=O)(Nc1c(N(=O)=O)cccc1)c1ccccc1 |
| Title of publication | Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks |
| Authors of publication | Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Raevsky, Oleg A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 4002 |
| a | 8.0179 ± 0.0016 Å |
| b | 8.569 ± 0.003 Å |
| c | 9.992 ± 0.003 Å |
| α | 86.046 ± 0.018° |
| β | 67.054 ± 0.012° |
| γ | 77.792 ± 0.015° |
| Cell volume | 617.8 ± 0.3 Å3 |
| Cell temperature | 293.1 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4508166.cif |
| 88873 | 2013-10-09 | cif/ Adding structures of 4508166 via cif-deposit CGI script. |
4508166.cif |
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Users of the data should acknowledge the original authors of the
structural data.