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Information card for entry 2241127
Preview
Coordinates | 2241127.cif |
---|---|
Structure factors | 2241127.hkl |
Original IUCr paper | HTML |
External links | PubChem |
Chemical name | 5-Amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride monohydrate |
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Formula | C8 H9 Cl2 N3 O S2 |
Calculated formula | C8 H9 Cl2 N3 O S2 |
Title of publication | Crystal structures of 5-amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride and 5-amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride monohydrate |
Authors of publication | Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 10 |
Pages of publication | 1159 - 1164 |
a | 17.0581 ± 0.0007 Å |
b | 14.166 ± 0.0007 Å |
c | 10.3215 ± 0.0004 Å |
α | 90° |
β | 101.084 ± 0.004° |
γ | 90° |
Cell volume | 2447.61 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0678 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.0885 |
Weighted residual factors for all reflections included in the refinement | 0.1021 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241127.cif 2241127.hkl |
181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241127.cif 2241127.hkl |
158377 | 2015-09-26 | cif/ hkl/ Adding structures of 2241126, 2241127 via cif-deposit CGI script. |
2241127.cif 2241127.hkl |
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Users of the data should acknowledge the original authors of the
structural data.