Information card for entry 4505576

Structure parameters

• Formula: C12 H14 N4 O6
• Calculated formula: C12 H14 N4 O6
• SMILES: N1(C(=O)c2c(ncn2C)N(C1=O)C)C.O=C(O)/C=C\C(=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: 7.9765 ± 0.0018 Å
• b: 8.067 ± 0.003 Å
• c: 12.162 ± 0.005 Å
• α: 77.59 ± 0.03°
• β: 77.68 ± 0.03°
• γ: 69.92 ± 0.03°
• Cell volume: 709.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No