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Information card for entry 2105754
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| Coordinates | 2105754.cif |
|---|---|
| Structure factors | 2105754.hkl |
| Original IUCr paper | HTML |
| Formula | C13 H14 Cl N5 O5 S2 |
|---|---|
| Calculated formula | C13 H14 Cl N5 O5 S2 |
| SMILES | NC(=O)c1cccnc1.Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N |
| Title of publication | Tuning solubility and stability of hydrochlorothiazide co-crystals |
| Authors of publication | Sanphui, Palash; Rajput, Lalit |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 81 - 90 |
| a | 7.6531 ± 0.001 Å |
| b | 13.2192 ± 0.0016 Å |
| c | 16.148 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1633.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105754.cif 2105754.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105754.cif 2105754.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105754.cif 2105754.hkl |
| 104719 | 2014-03-11 | cif/ hkl/ Adding structures of 2105753, 2105754, 2105755, 2105756 via cif-deposit CGI script. |
2105754.cif 2105754.hkl |
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Users of the data should acknowledge the original authors of the
structural data.