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Information card for entry 4339515
Preview
| Coordinates | 4339515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-nitrophenyl mesylate |
|---|---|
| Formula | C7 H7 N O5 S |
| Calculated formula | C7 H7 N O5 S |
| SMILES | c1(cc(ccc1)N(=O)=O)OS(=O)(=O)C |
| Title of publication | Electronic structure of the sulfonyl and phosphonyl groups: a computational and crystallographic study. |
| Authors of publication | Denehy, Emma; White, Jonathan M.; Williams, Spencer J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 21 |
| Pages of publication | 8871 - 8886 |
| a | 6.62 ± 0.0018 Å |
| b | 8.012 ± 0.002 Å |
| c | 9.37 ± 0.003 Å |
| α | 77.771 ± 0.004° |
| β | 70.901 ± 0.004° |
| γ | 70.22 ± 0.005° |
| Cell volume | 439 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339515.cif |
| 179498 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95. |
4339515.cif |
| 117358 | 2014-06-14 | cif/ Adding structures of 4339510, 4339511, 4339512, 4339513, 4339514, 4339515, 4339516, 4339517 via cif-deposit CGI script. |
4339515.cif |
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Users of the data should acknowledge the original authors of the
structural data.