Information card for entry 7101670

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 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No