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Information card for entry 2242701
Preview
| Coordinates | 2242701.cif |
|---|---|
| Structure factors | 2242701.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-[(4,7-Dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate |
|---|---|
| Formula | C13 H18 N4 O3 |
| Calculated formula | C13 H18 N4 O3 |
| SMILES | O=C(N/N=C/c1nc2c(c(c1)C)ccc(c2)C)N.O.O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[(4,7-dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate |
| Authors of publication | Aydemir, Ercan; Kansiz, Sevgi; Dege, Necmi; Genc, Hasan; Gaidai, Snizhana V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1674 - 1677 |
| a | 10.4731 ± 0.0007 Å |
| b | 7.4612 ± 0.0005 Å |
| c | 18.4906 ± 0.0014 Å |
| α | 90° |
| β | 94.201 ± 0.006° |
| γ | 90° |
| Cell volume | 1441.01 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.857 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211744 (current) | 2018-11-01 | cif/ hkl/ Adding structures of 2242701 via cif-deposit CGI script. |
2242701.cif 2242701.hkl |
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Users of the data should acknowledge the original authors of the
structural data.