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Information card for entry 7225907
Preview
| Coordinates | 7225907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9-methyladenine dihexafluoro-2-propanol solvate |
|---|---|
| Chemical name | 9-methyladenine di-1,1,1,3,3,3-hexafluoro-2-propanol solvate |
| Formula | C12 H11 F12 N5 O2 |
| Calculated formula | C12 H11 F12 N5 O2 |
| SMILES | n1cnc2c(c1N)ncn2C.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F |
| Title of publication | Watson–Crick base pairing in 9-methyladenine and ethylene-9,9′-diadenine structures with close to 70% solvent content |
| Authors of publication | Qi, L.; Gundersen, L.-L.; Chamgordani, E. J.; Görbitz, C. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 34 |
| Pages of publication | 6352 |
| a | 12.15 ± 0.003 Å |
| b | 12.921 ± 0.003 Å |
| c | 13.546 ± 0.003 Å |
| α | 113.938 ± 0.005° |
| β | 101.075 ± 0.006° |
| γ | 96.166 ± 0.006° |
| Cell volume | 1866.3 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0991 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7225907.cif |
| 186352 | 2016-09-10 | cif/ Updating files of 7225906, 7225907 Original log message: Adding full bibliography for 7225906--7225907.cif. |
7225907.cif |
| 184431 | 2016-07-13 | cif/ Adding structures of 7225906, 7225907 via cif-deposit CGI script. |
7225907.cif |
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Users of the data should acknowledge the original authors of the
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