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Information card for entry 2236505
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| Coordinates | 2236505.cif |
|---|---|
| Structure factors | 2236505.hkl |
| Original IUCr paper | HTML |
| Chemical name | Potassium <i>N</i>-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate |
|---|---|
| Formula | C6 H6 Br Cl2 K N O3.5 S |
| Calculated formula | C6 H6 Br Cl2 K N O3.5 S |
| SMILES | O.c1(c(cc(cc1)Cl)Cl)S(=NBr)(=O)[O-].[K+].O |
| Title of publication | Potassium <i>N</i>-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate |
| Authors of publication | Gowda, B. Thimme; Foro, Sabine; Spandana, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1368 |
| a | 12.5263 ± 0.0007 Å |
| b | 6.7638 ± 0.0004 Å |
| c | 29.703 ± 0.002 Å |
| α | 90° |
| β | 98.352 ± 0.005° |
| γ | 90° |
| Cell volume | 2489.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197043 (current) | 2017-05-30 | cif/2 Fixing some Z values and formulae |
2236505.cif 2236505.hkl |
| 181287 | 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 2/23/65. |
2236505.cif 2236505.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236505.cif 2236505.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236505.cif 2236505.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. | 2236505.cif 2236505.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236505.cif 2236505.hkl |
| 70081 | 2012-12-21 | cif/ Adding structures of 2236505 via cif-deposit CGI script. |
2236505.cif |
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Users of the data should acknowledge the original authors of the
structural data.