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Information card for entry 7229903
Preview
| Coordinates | 7229903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H19 N2 O4.5 |
|---|---|
| Calculated formula | C12 H19 N2 O4.5 |
| SMILES | O=C(c1cc(c(cc1)O)OC)[O-].[NH2+]1CCNCC1.O |
| 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 | 30.274 ± 0.003 Å |
| b | 6.7982 ± 0.0007 Å |
| c | 14.2368 ± 0.0014 Å |
| α | 90° |
| β | 115.727 ± 0.002° |
| γ | 90° |
| Cell volume | 2639.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
7229903.cif |
| 218546 | 2019-09-19 | cif/7/22/99/ Updated bibliographic information in entries 7229901-7229909. |
7229903.cif |
| 204961 | 2018-01-09 | cif/ Adding structures of 7229901, 7229902, 7229903, 7229904, 7229905, 7229906, 7229907, 7229908, 7229909 via cif-deposit CGI script. |
7229903.cif |
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Users of the data should acknowledge the original authors of the
structural data.