Information card for entry 4500223

Structure parameters

• Formula: C13 H14 N6 O6
• Calculated formula: C13 H14 N6 O6
• SMILES: CN1C(=O)N(C)c2c(C1=O)n(cn2)C.C(=O)(c1cc(C(=O)O)n[nH]1)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: 7.5311 ± 0.0007 Å
• b: 7.8947 ± 0.0006 Å
• c: 14.2199 ± 0.0012 Å
• α: 78.166 ± 0.006°
• β: 75.128 ± 0.006°
• γ: 66.75 ± 0.006°
• Cell volume: 745.63 ± 0.12 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: 0.062
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No