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Information card for entry 7229684
Preview
| Coordinates | 7229684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-3-carbamoyl-1-(3-carboxy-1,1-dihydroxyprop-2-en-1-ide-2-yl) pyridin-1-ium |
|---|---|
| Formula | C10 H8 N2 O5 |
| Calculated formula | C10 H8 N2 O5 |
| SMILES | O=C(O)/C=C(C(=O)[O-])\[n+]1cccc(c1)C(=O)N |
| Title of publication | Formation of multi-component crystals with a series of pyridinium-carboxyacrylate zwitterions |
| Authors of publication | Lombard, Jean; Loots, Leigh; le Roex, Tanya; Haynes, Delia A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 1 |
| Pages of publication | 25 |
| a | 8.8986 ± 0.0017 Å |
| b | 7.9933 ± 0.0015 Å |
| c | 14.175 ± 0.003 Å |
| α | 90° |
| β | 97.628 ± 0.003° |
| γ | 90° |
| Cell volume | 999.3 ± 0.3 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228933 (current) | 2019-11-17 | cif/ Updating files of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 Original log message: Adding full bibliography for 7229684--7229689.cif. |
7229684.cif |
| 204099 | 2017-12-09 | cif/ Adding structures of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 via cif-deposit CGI script. |
7229684.cif |
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Users of the data should acknowledge the original authors of the
structural data.