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Information card for entry 7220499
Preview
| Coordinates | 7220499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Vanillin |
|---|---|
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | O(c1c(O)ccc(c1)C=O)C |
| Title of publication | Polymorphism of vanillin revisited: the discovery and selective crystallization of a rare crystal structure |
| Authors of publication | Kavuru, Padmini; Grebinoski, Stephanie J.; Patel, Mitulkumar A.; Wojtas, Lukasz; Chadwick, Keith |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1118 |
| a | 16.3977 ± 0.0007 Å |
| b | 3.8099 ± 0.0001 Å |
| c | 45.645 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2851.61 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220499.cif |
| 177738 | 2016-03-05 | cif/ Updating files of 7220499 Original log message: Adding full bibliography for 7220499.cif. |
7220499.cif |
| 137020 | 2015-05-20 | cif/ Adding structures of 7220499 via cif-deposit CGI script. |
7220499.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.