Information card for entry 4500224

Structure parameters

• Formula: C25 H26 N8 O10
• Calculated formula: C25 H26 N8 O10
• SMILES: CN1C(=O)N(C)c2c(C1=O)n(cn2)C.CN1C(=O)N(C)c2c(C1=O)n(cn2)C.c1(ccc(c(c1)C(=O)O)C(=O)O)C(=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: 9.6071 ± 0.0004 Å
• b: 10.373 ± 0.0004 Å
• c: 15.3939 ± 0.0007 Å
• α: 76.39 ± 0.003°
• β: 81.941 ± 0.003°
• γ: 66.586 ± 0.003°
• Cell volume: 1366.35 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No