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Information card for entry 7229904
Preview
| Coordinates | 7229904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N6 O7 |
|---|---|
| Calculated formula | C22 H24 N6 O7 |
| SMILES | O(c1cc(ccc1O)C(=O)O)C.O=C(N)c1cnccc1.O=C1N(C(=O)N(c2ncn(c12)C)C)C |
| Title of publication | Co-crystals and Salts of Vanillic Acid and Vanillin with Amines |
| Authors of publication | Amombo Noa, Francoise M.; Mehlana, Gift |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 7 |
| Pages of publication | 896 - 905 |
| a | 9.8016 ± 0.0014 Å |
| b | 10.7859 ± 0.0015 Å |
| c | 11.3248 ± 0.0016 Å |
| α | 70.022 ± 0.003° |
| β | 78.358 ± 0.003° |
| γ | 86.692 ± 0.003° |
| Cell volume | 1102 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0768 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7229904.cif |
| 218546 | 2019-09-19 | cif/7/22/99/ Updated bibliographic information in entries 7229901-7229909. |
7229904.cif |
| 204961 | 2018-01-09 | cif/ Adding structures of 7229901, 7229902, 7229903, 7229904, 7229905, 7229906, 7229907, 7229908, 7229909 via cif-deposit CGI script. |
7229904.cif |
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Users of the data should acknowledge the original authors of the
structural data.