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Information card for entry 8103025
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| Coordinates | 8103025.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2-(4-nitroanilino)-4,5,6,7-tetrahydro-1,2-benzisothiazolium perchloate |
|---|---|
| Formula | C13 H14 Cl N3 O6 S |
| Calculated formula | C13 H14 Cl N3 O6 S |
| Title of publication | Crystal structure of 2-(4-nitroanilino)-4,5,6,7-tetrahydro-1,2-benzisothiazolium perchlorate, [C13H14N3O2S][ClO4] |
| Authors of publication | Valeria M. Zakharova; Joachim Sieler; Bärbel Schulze |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 1 |
| Pages of publication | 133 |
| a | 8.348 ± 0.001 Å |
| b | 15.657 ± 0.002 Å |
| c | 12.68 ± 0.002 Å |
| α | 90° |
| β | 104.6 ± 0.01° |
| γ | 90° |
| Cell volume | 1603.8 ± 0.4 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103025.cif |
| 176728 | 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 8. |
8103025.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103025.cif |
| 13764 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8103025 via cif-deposit CGI script. |
8103025.cif |
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