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Information card for entry 7233789
Preview
| Coordinates | 7233789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-methyl-4-nitropyridine-N-oxide |
|---|---|
| Formula | C6 H6 N2 O3 |
| Calculated formula | C6 H6 N2 O3 |
| SMILES | n1(cc(c(cc1)N(=O)=O)C)=O |
| Title of publication | Anomalous compression of a weakly CH...O bonded nonlinear optical molecular crystal |
| Authors of publication | Weizhao Cai; Jiangang He; Wei Li; Andrzej Katrusiak |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 6471 - 6476 |
| a | 21.4311 ± 0.0011 Å |
| b | 6.1298 ± 0.0003 Å |
| c | 5.1489 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 676.4 ± 0.06 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218207 (current) | 2019-09-12 | cif/ Adding structures of 7233789 via cif-deposit CGI script. |
7233789.cif |
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Users of the data should acknowledge the original authors of the
structural data.