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Information card for entry 7233189
Preview
| Coordinates | 7233189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 N2 O3 |
|---|---|
| Calculated formula | C19 H18 N2 O3 |
| Title of publication | Spontaneous proton transfer in a series of amphoteric molecules under hydrostatic pressure |
| Authors of publication | Yu, Binhong; Wang, Yi; Wang, Lingrui; Tan, Xiao; Zhang, Yumo; Wang, Kai; Li, Minjie; Zou, Bo; Zhang, Sean Xiao-An |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2019 |
| a | 17.361 ± 0.004 Å |
| b | 25.237 ± 0.005 Å |
| c | 7.5371 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3302.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0907 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7233189.cif |
| 217139 | 2019-07-18 | cif/ Adding structures of 7233189 via cif-deposit CGI script. |
7233189.cif |
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Users of the data should acknowledge the original authors of the
structural data.