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Information card for entry 7239821
Preview
| Coordinates | 7239821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H76 N6 O14 S3 |
|---|---|
| Calculated formula | C42 H76 N6 O14 S3 |
| Title of publication | Stoichiometry of Adamantylamine-Trinitrophloroglucinol Salts Controlled by Solvate Formation |
| Authors of publication | Smokrović, Kristina; Stilinovic, Vladimir |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 11.5708 ± 0.0006 Å |
| b | 14.8651 ± 0.0009 Å |
| c | 17.1263 ± 0.0008 Å |
| α | 101.65 ± 0.004° |
| β | 108.206 ± 0.005° |
| γ | 107.592 ± 0.005° |
| Cell volume | 2520.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1231 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.1982 |
| Weighted residual factors for all reflections included in the refinement | 0.2257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7239821.cif |
| 247175 | 2020-01-24 | cif/ Adding structures of 7239815, 7239816, 7239817, 7239818, 7239819, 7239820, 7239821, 7239822, 7239823, 7239824, 7239825, 7239826, 7239827, 7239828 via cif-deposit CGI script. |
7239821.cif |
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Users of the data should acknowledge the original authors of the
structural data.