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Information card for entry 1544227
Preview
| Coordinates | 1544227.cif |
|---|---|
| Structure factors | 1544227.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide monohydrate |
|---|---|
| Formula | C10 H18 Cl N5 O S |
| Calculated formula | C10 H18 Cl N5 O S |
| SMILES | Clc1nc([nH]c1/C=N/NC(=S)NC)CCCC.O |
| Title of publication | (<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide monohydrate |
| Authors of publication | Aabaka, Sreenath Reddy; Yaaratha, Sarala; Krishna, L. Sivarama; Das, Samar K.; Ammireddy, Varada Reddy |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161514 |
| a | 6.494 ± 0.004 Å |
| b | 17.665 ± 0.01 Å |
| c | 13.508 ± 0.008 Å |
| α | 90° |
| β | 92.402 ± 0.009° |
| γ | 90° |
| Cell volume | 1548.2 ± 1.6 Å3 |
| Cell temperature | 300.15 K |
| Ambient diffraction temperature | 300.15 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186860 (current) | 2016-10-01 | cif/ hkl/ Adding structures of 1544227 via cif-deposit CGI script. |
1544227.cif 1544227.hkl |
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Users of the data should acknowledge the original authors of the
structural data.