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Information card for entry 8106231
Preview
| Coordinates | 8106231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 N2 O |
|---|---|
| Calculated formula | C8 H6 N2 O |
| SMILES | O=c1[nH]ncc2ccccc12 |
| Title of publication | The crystal structure of phthalazin-1(2H)-one, C8H6N2O1 |
| Authors of publication | Yun-Chen, Zhang; Hong-Mei, Guo; Peng-Fei, Li; Qing-Yun, Liu; Xi-Shi, Tai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 4 |
| Pages of publication | 605 - 606 |
| a | 8.6277 ± 0.0017 Å |
| b | 13.134 ± 0.003 Å |
| c | 13.062 ± 0.005 Å |
| α | 90° |
| β | 110.54 ± 0.03° |
| γ | 90° |
| Cell volume | 1386 ± 0.7 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279529 (current) | 2022-11-24 | cif/ Adding structures of 8106231 via cif-deposit CGI script. |
8106231.cif |
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