Information card for entry 4505575

Structure parameters

• Formula: C20 H24 N8 O8
• Calculated formula: C20 H24 N8 O8
• SMILES: c1n(c2c(n1)N(C(=O)N(C2=O)C)C)C.c1n(c2c(n1)N(C(=O)N(C2=O)C)C)C.C(=O)(/C=C\C(=O)O)O
• Title of publication: Importance of Solvent Selection for Stoichiometrically Diverse Cocrystal Systems: Caffeine/Maleic Acid 1:1 and 2:1 Cocrystals
• Authors of publication: Leyssens, Tom; Springuel, Geraldine; Montis, Riccardo; Candoni, Nadine; Veesler, Stéphane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1520 - 1530
• a: 13.1974 ± 0.0003 Å
• b: 6.9662 ± 0.0002 Å
• c: 26.2816 ± 0.0008 Å
• α: 90°
• β: 97.847 ± 0.001°
• γ: 90°
• Cell volume: 2393.59 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.2037
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2465
• Weighted residual factors for all reflections included in the refinement: 0.3191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No