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Information card for entry 2214260
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| Coordinates | 2214260.cif |
|---|---|
| Structure factors | 2214260.hkl |
| Original IUCr paper | HTML |
| Chemical name | Phthalazin-1(2H)-one |
|---|---|
| Formula | C8 H6 N2 O |
| Calculated formula | C8 H6 N2 O |
| SMILES | c1(=O)c2ccccc2cn[nH]1 |
| Title of publication | Phthalazin-1(2<i>H</i>)-one |
| Authors of publication | Büyükgüngör, Orhan; Odabaşoǧlu, Mustafa; Narayana, B.; Vijeshi, A. M.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3198 - o3198 |
| a | 4.0321 ± 0.0003 Å |
| b | 12.3412 ± 0.0013 Å |
| c | 13.7513 ± 0.001 Å |
| α | 90° |
| β | 90.534 ± 0.006° |
| γ | 90° |
| Cell volume | 684.25 ± 0.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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