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CIF Information Card
Information card for 7101670
7101669 << 7101670 >> 7101671Preview
|
Coordinates |
7101670.cif |
Structure parameters
| Common name | (1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione).(1,4- butanedicarboxylic acid) |
| Chemical name | (1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione).(1,4-butanedicarboxylic acid) |
| Formula | - C14 H20 N4 O6 - |
| Calculated formula | - C14 H20 N4 O6 - |
| Title of publication | A "hidden" co-crystal of caffeine and adipic acid. |
| Authors of publication | Bucar, Dejan-Kresimir; Henry, Rodger F; Lou, Xiaochun; Borchardt, Thomas B; Zhang, Geoff G Z |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2007 |
| Journal issue | 5 |
| Pages of publication | 525 - 527 |
| a | 9.548 ± 0.0016 Å |
| b | 9.5862 ± 0.0016 Å |
| c | 9.6682 ± 0.0016 Å |
| α | 82.705 ± 0.003° |
| β | 87.649 ± 0.003° |
| γ | 67.236 ± 0.002° |
| Cell volume | 809.4 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for observed reflections | 0.0418 |
| Weighted residual factors for the observed reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for observed reflections | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |