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Information card for entry 2240654
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| Coordinates | 2240654.cif |
|---|---|
| Structure factors | 2240654.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Formylpyridine semicarbazone hemihydrate |
|---|---|
| Chemical name | (<i>E</i>)-1-(Pyridin-4-ylmethylene)semicarbazide hemihydrate |
| Formula | C7 H9 N4 O1.5 |
| Calculated formula | C7 H9 N4 O1.5 |
| SMILES | O.C(=O)(N)N/N=C/c1ccncc1 |
| Title of publication | Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
| Authors of publication | Inoue, Mayara Hissami; Back, Davi F.; Burrow, Robert A.; Nunes, Fábio Souza |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o317 - o318 |
| a | 25.0636 ± 0.0013 Å |
| b | 5.3725 ± 0.0003 Å |
| c | 13.0124 ± 0.0007 Å |
| α | 90° |
| β | 111.717 ± 0.003° |
| γ | 90° |
| Cell volume | 1627.81 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2240654.cif 2240654.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240654.cif 2240654.hkl |
| 136444 | 2015-05-13 | cif/ hkl/ Adding structures of 2240654 via cif-deposit CGI script. |
2240654.cif 2240654.hkl |
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Users of the data should acknowledge the original authors of the
structural data.