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Information card for entry 7245289
Preview
| Coordinates | 7245289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C6H12N2O4P |
|---|---|
| Formula | C6 H11 N2 O4 P |
| Calculated formula | C6 H11 N2 O4 P |
| SMILES | P(=O)([O-])(O)O.[NH3+]Cc1ncccc1 |
| Title of publication | A novel 2-(Aminomethyl)pyridineH2PO4 crystal with second-order nonlinear optical performance |
| Authors of publication | Wang, Duanliang; Sun, Defu; Zhang, Shoubao; Leng, Jiancai; Hou, Ruoxian; Chen, Hanzhang; Sun, Jie; Dang, Yangyang; Shen, Chuan-Ying |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 16.313 ± 0.002 Å |
| b | 6.9761 ± 0.001 Å |
| c | 7.9052 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 899.6 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277196 (current) | 2022-08-11 | cif/ Adding structures of 7245289 via cif-deposit CGI script. |
7245289.cif |
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