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Information card for entry 4510545
Preview
| Coordinates | 4510545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H7 N3 O |
|---|---|
| Calculated formula | C7 H7 N3 O |
| SMILES | C(=O)NN=Cc1ccccn1 |
| Title of publication | Substituent and Solvent Effects on Intermolecular Interactions in Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies |
| Authors of publication | Mazur, Liliana; Jarzembska, Katarzyna N.; Kamiński, Radosław; Woźniak, Krzysztof; Pindelska, Edyta; Zielińska-Pisklak, Monika |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2263 |
| a | 9.5229 ± 0.0009 Å |
| b | 4.6958 ± 0.0005 Å |
| c | 16.17 ± 0.002 Å |
| α | 90° |
| β | 95.509 ± 0.009° |
| γ | 90° |
| Cell volume | 719.74 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.574 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510545.cif |
| 179652 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05. |
4510545.cif |
| 115657 | 2014-06-05 | cif/ Updating files of 4510538, 4510539, 4510540, 4510541, 4510542, 4510543, 4510544, 4510545 Original log message: Adding full bibliography for 4510538--4510545.cif. |
4510545.cif |
| 112012 | 2014-04-29 | cif/ Adding structures of 4510545 via cif-deposit CGI script. |
4510545.cif |
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Users of the data should acknowledge the original authors of the
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