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Information card for entry 7234353
Preview
| Coordinates | 7234353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N2 O4 |
|---|---|
| Calculated formula | C18 H22 N2 O4 |
| Title of publication | Cocrystal design by network-based link prediction |
| Authors of publication | Devogelaer, Jan-Joris; Brugman, Sander J.T.; meekes, hugo; Tinnemans, Paul T.; Vlieg, Elias; de Gelder, Rene |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| a | 8.9732 ± 0.0005 Å |
| b | 9.5401 ± 0.0005 Å |
| c | 10.9902 ± 0.0006 Å |
| α | 82.2592 ± 0.0019° |
| β | 72.1344 ± 0.0017° |
| γ | 65.707 ± 0.0016° |
| Cell volume | 816.12 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234353.cif |
| 219081 | 2019-10-04 | cif/ Adding structures of 7234353, 7234354, 7234355, 7234356, 7234357, 7234358, 7234359, 7234360, 7234361, 7234362, 7234363 via cif-deposit CGI script. |
7234353.cif |
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Users of the data should acknowledge the original authors of the
structural data.