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Information card for entry 1513165
Preview
| Coordinates | 1513165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H12 N2 O7 S |
|---|---|
| Calculated formula | C9 H12 N2 O7 S |
| SMILES | OC(=O)c1c(O)ccc(S(=O)(=O)[O-])c1.C(=O)(C[NH3+])N |
| Title of publication | NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study |
| Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 2011 |
| Journal volume | 1003 |
| Pages of publication | 1 - 9 |
| a | 8.128 ± 0.002 Å |
| b | 8.591 ± 0.003 Å |
| c | 9.713 ± 0.003 Å |
| α | 64.322 ± 0.006° |
| β | 86.766 ± 0.009° |
| γ | 81.477 ± 0.009° |
| Cell volume | 604.5 ± 0.3 Å3 |
| Cell temperature | 199 ± 2 K |
| Ambient diffraction temperature | 199 ± 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.409 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513165.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513165.cif |
| 91916 | 2013-12-19 | cif/1/51/31/ Fixing bibliographies for CIFs 1513163-1513172: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513165.cif |
| 91802 | 2013-12-13 | cif/ Adding structures of 1513165 via cif-deposit CGI script. |
1513165.cif |
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Users of the data should acknowledge the original authors of the
structural data.