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Information card for entry 1551773
Preview
| Coordinates | 1551773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 N O5 |
|---|---|
| Calculated formula | C18 H15 N O5 |
| SMILES | Oc1ccc(/C=C/c2cc[n+](C)cc2)cc1.OC1=C([O-])C(=O)C1=O |
| Title of publication | Crystal Structure of 1-Methyl-4-[2-(4-hydroxyphenyl)ethenyl]pyridinium hydrogensquarate |
| Authors of publication | IVANOVA, B. B.; KOLEV, T.; Mayer-FIGGE, H.; SHELDRICK, W. S. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2010 |
| Journal volume | 26 |
| Pages of publication | 25 |
| a | 7.34 ± 0.0015 Å |
| b | 9.44 ± 0.0019 Å |
| c | 23 ± 0.005 Å |
| α | 90° |
| β | 94 ± 0.03° |
| γ | 90° |
| Cell volume | 1589.8 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.2298 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.2003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216385 (current) | 2019-06-20 | cif/ Adding structures of 1551773 via cif-deposit CGI script. |
1551773.cif |
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