Information card for entry 7217868

Structure parameters

• Formula: C22 H30 N8 O8
• Calculated formula: C22 H30 N8 O8
• Title of publication: Solution cocrystallization, an effective tool to explore the variety of cocrystal systems: caffeine/dicarboxylic acid cocrystals
• Authors of publication: Leyssens, T.; Tumanova, N.; Robeyns, K.; Candoni, N.; Veesler, S.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 9603
• a: 21.3368 ± 0.0009 Å
• b: 17.052 ± 0.0005 Å
• c: 6.7877 ± 0.0003 Å
• α: 90°
• β: 93.674 ± 0.004°
• γ: 90°
• Cell volume: 2464.53 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.82103 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No