Information card for entry 4500220

Structure parameters

• Formula: C21 H22 N6 O12
• Calculated formula: C21 H20 N6 O12
• SMILES: CN1C(=O)N(C)c2c(C1=O)[nH]cn2.C(=O)(c1cccc(C(=O)O)n1)O.C(=O)(c1cccc(C(=O)O)n1)O.O.O
• Title of publication: Water Bridged Assembly and Dimer Formation in Co-Crystals of Caffeine or Theophylline with Polycarboxylic Acids
• Authors of publication: Das, Babulal; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 278 - 286
• a: 7.0692 ± 0.0004 Å
• b: 8.0877 ± 0.0004 Å
• c: 20.819 ± 0.001 Å
• α: 90.126 ± 0.003°
• β: 94.01 ± 0.003°
• γ: 98.789 ± 0.003°
• Cell volume: 1173.34 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No