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Information card for entry 4516503
Preview
| Coordinates | 4516503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2Z)-2-(4-benzylpyridinium-1-yl-3-carboxy-1-hydroxyprop-2-en-1-olate |
|---|---|
| Formula | C16 H13 N O4 |
| Calculated formula | C16 H13 N O4 |
| SMILES | O=C(O)/C=C([n+]1ccc(cc1)Cc1ccccc1)\C(=O)[O-] |
| Title of publication | Solid-State Supramolecular Chemistry of a Benzylpyridine-Functionalized Zwitterion: Polymorphism, Interconversion, and Porosity |
| Authors of publication | Loots, Leigh; O’Connor, James P.; le Roex, Tanya; Haynes, Delia A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 5849 |
| a | 8.197 ± 0.003 Å |
| b | 6.208 ± 0.002 Å |
| c | 26.752 ± 0.009 Å |
| α | 90° |
| β | 92.374 ± 0.004° |
| γ | 90° |
| Cell volume | 1360.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516503.cif |
| 231348 | 2019-11-22 | cif/ Adding structures of 4516502, 4516503, 4516504, 4516505, 4516506, 4516507, 4516508 via cif-deposit CGI script. |
4516503.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.