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Information card for entry 2231037
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| Coordinates | 2231037.cif |
|---|---|
| Structure factors | 2231037.hkl |
| Original IUCr paper | HTML |
| Chemical name | Potassium <i>N</i>-bromo-2-methylbenzenesulfonamidate sesquihydrate |
|---|---|
| Formula | C7 H10 Br K N O3.5 S |
| Calculated formula | C7 H10 Br K N O3.5 S |
| SMILES | BrN=S([O-])(=O)c1c(cccc1)C.[K+].O.O |
| Title of publication | Potassium <i>N</i>-bromo-2-methylbenzenesulfonamidate sesquihydrate |
| Authors of publication | Gowda, B. Thimme; Foro, Sabine; Shakuntala, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1015 |
| a | 12.271 ± 0.002 Å |
| b | 55.017 ± 0.006 Å |
| c | 6.904 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4661 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/10. |
2231037.cif 2231037.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231037.cif 2231037.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231037.cif 2231037.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231037.cif 2231037.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231037.cif 2231037.hkl |
| 26929 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231037 via cif-deposit CGI script. |
2231037.cif |
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Users of the data should acknowledge the original authors of the
structural data.