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Information card for entry 7222004
Preview
| Coordinates | 7222004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-[(3-phenylprop-2-en-1-ylidene)hydrazinylidene]-1,2-dihydrophthalazine |
|---|---|
| Formula | C17 H14 N4 |
| Calculated formula | C17 H14 N4 |
| SMILES | C\1(NN=Cc2c1cccc2)=N/N=C/C=C/c1ccccc1 |
| Title of publication | Solid-state studies of phthalazinylhydrazones and triazolophthalazines: the role of the nitro group |
| Authors of publication | Trzesowska-Kruszynska, Agata |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 40 |
| Pages of publication | 7702 |
| a | 12.7373 ± 0.0009 Å |
| b | 4.8963 ± 0.0005 Å |
| c | 22.33 ± 0.0016 Å |
| α | 90° |
| β | 95.249 ± 0.009° |
| γ | 90° |
| Cell volume | 1386.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222004.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222004.cif |
| 171089 | 2015-12-09 | cif/ Updating files of 7221992, 7221993, 7221994, 7221995, 7221996, 7221997, 7221998, 7221999, 7222000, 7222001, 7222002, 7222003, 7222004 Original log message: Adding full bibliography for 7221992--7222004.cif. |
7222004.cif |
| 154298 | 2015-09-05 | cif/ Adding structures of 7221992, 7221993, 7221994, 7221995, 7221996, 7221997, 7221998, 7221999, 7222000, 7222001, 7222002, 7222003, 7222004 via cif-deposit CGI script. |
7222004.cif |
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Users of the data should acknowledge the original authors of the
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