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Information card for entry 7221994
Preview
| Coordinates | 7221994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(2-nitrophenyl)[1,2,4]triazolo[3,4-a]phthalazine |
|---|---|
| Formula | C15 H9 N5 O2 |
| Calculated formula | C15 H9 N5 O2 |
| SMILES | c12n(ncc3c1cccc3)c(nn2)c1c(cccc1)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 | 7.6745 ± 0.0005 Å |
| b | 12.8403 ± 0.0011 Å |
| c | 12.6474 ± 0.0011 Å |
| α | 90° |
| β | 91.174 ± 0.006° |
| γ | 90° |
| Cell volume | 1246.05 ± 0.17 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
7221994.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. |
7221994.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. |
7221994.cif |
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