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Information card for entry 2005108
Preview
| Coordinates | 2005108.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4,5-Diazafluren-9-one Isonicotinoylhydrozone Monohydrate. |
|---|---|
| Formula | C17 H13 N5 O2 |
| Calculated formula | C17 H13 N5 O2 |
| SMILES | O=C(NN=C1c2cccnc2c2ncccc12)c1ccncc1.O |
| Title of publication | 4,5-Diaza-9-fluorenone Isonicotinoylhydrazone Monohydrate |
| Authors of publication | Lu, Z.-L.; Shan, B.-Z.; Duan, C.-Y.; Tian, Y.-P.; You, X.-Z.; Fun, H.-K.; Sivakumar, K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1720 - 1722 |
| a | 7.2382 ± 0.0005 Å |
| b | 15.9407 ± 0.0014 Å |
| c | 13.152 ± 0.0011 Å |
| α | 90° |
| β | 93.473 ± 0.007° |
| γ | 90° |
| Cell volume | 1514.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections | 0.1149 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Goodness-of-fit parameter for all reflections | 0.966 |
| Goodness-of-fit parameter for significantly intense reflections | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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