Information card for entry 7217871

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: 7.9317 ± 0.0006 Å
• b: 8.2797 ± 0.0002 Å
• c: 20.4795 ± 0.0015 Å
• α: 89.975 ± 0.006°
• β: 83.335 ± 0.006°
• γ: 61.808 ± 0.006°
• Cell volume: 1175.1 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No