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Information card for entry 1549989
Preview
| Coordinates | 1549989.cif |
|---|---|
| Structure factors | 1549989.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione |
|---|---|
| Formula | C11 H11 N3 O4 |
| Calculated formula | C11 H11 N3 O4 |
| SMILES | O=C(C)/C(=N\Nc1cc(N(=O)=O)ccc1)C(=O)C |
| Title of publication | 3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione |
| Authors of publication | Marten, Jan; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181344 |
| a | 10.1251 ± 0.0005 Å |
| b | 11.1335 ± 0.0006 Å |
| c | 15.9006 ± 0.0008 Å |
| α | 102.745 ± 0.003° |
| β | 101.1 ± 0.003° |
| γ | 101.52 ± 0.003° |
| Cell volume | 1659.74 ± 0.15 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549989.cif 1549989.hkl |
| 211238 | 2018-09-29 | cif/ hkl/ Adding structures of 1549989 via cif-deposit CGI script. |
1549989.cif 1549989.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.