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Information card for entry 7221999
Preview
| Coordinates | 7221999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(4-nitrobenzylidene)-1-(phthalazin-1(2H)-ylidene)hydrazine |
|---|---|
| Formula | C15 H11 N5 O2 |
| Calculated formula | C15 H11 N5 O2 |
| SMILES | C1(/NN=Cc2c1cccc2)=N/N=C/c1ccc(cc1)N(=O)=O |
| 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 | 14.9193 ± 0.0004 Å |
| b | 3.8014 ± 0.0001 Å |
| c | 23.8964 ± 0.0007 Å |
| α | 90° |
| β | 107.195 ± 0.001° |
| γ | 90° |
| Cell volume | 1294.69 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7221999.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. |
7221999.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. |
7221999.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. |
7221999.cif |
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Users of the data should acknowledge the original authors of the
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