Information card for entry 7217870

Structure parameters

• Formula: C21 H26 N8 O8
• Calculated formula: C21 H26 N8 O8
• SMILES: n1cn(c2c1N(C(=O)N(C2=O)C)C)C.n1cn(c2c1N(C(=O)N(C2=O)C)C)C.C(=O)(O)C(=C\C(=O)O)\C
• 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: 8.5926 ± 0.0003 Å
• b: 18.4382 ± 0.0007 Å
• c: 14.9164 ± 0.0005 Å
• α: 90°
• β: 92.437 ± 0.003°
• γ: 90°
• Cell volume: 2361.1 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No