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Information card for entry 7242492
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| Coordinates | 7242492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Diphenhydramine citrate salt |
|---|---|
| Chemical name | 2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate |
| Formula | C23 H29 N O8 |
| Calculated formula | C23 H29 N O8 |
| SMILES | O(C(c1ccccc1)c1ccccc1)CC[NH+](C)C.OC(=O)CC(O)(C(=O)[O-])CC(=O)O |
| Title of publication | Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning |
| Authors of publication | Wang, Kunlin; Wang, Chenguang; Mishra, Manish Kumar; Young, Victor G.; Sun, Changquan Calvin |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 14 |
| Pages of publication | 2648 - 2653 |
| a | 21.229 ± 0.003 Å |
| b | 9.6695 ± 0.0009 Å |
| c | 11.1075 ± 0.001 Å |
| α | 90° |
| β | 91.327 ± 0.004° |
| γ | 90° |
| Cell volume | 2279.5 ± 0.4 Å3 |
| Cell temperature | 218 ± 2 K |
| Ambient diffraction temperature | 218 ± 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265971 (current) | 2021-06-05 | cif/ Updating files of 7242491, 7242492, 7242493 Original log message: Adding full bibliography for 7242491--7242493.cif. |
7242492.cif |
| 263226 | 2021-03-23 | cif/ Adding structures of 7242491, 7242492, 7242493 via cif-deposit CGI script. |
7242492.cif |
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Users of the data should acknowledge the original authors of the
structural data.