Information card for entry 7217872

Structure parameters

• Formula: C44 H55 N17 O16
• Calculated formula: C44 H55 N17 O16
• SMILES: n1cn(c2c1N(C(=O)N(C2=O)C)C)C.n1cn(c2c1N(C(=O)N(C2=O)C)C)C.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.C(=O)(O)/C(=C/C(=O)O)C.N#CC
• 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: 44.164 ± 0.003 Å
• b: 3.94516 ± 0.00019 Å
• c: 27.676 ± 0.003 Å
• α: 90°
• β: 96.236 ± 0.008°
• γ: 90°
• Cell volume: 4793.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.82103 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No