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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 |
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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.