Information card for entry 2223173

Structure parameters

• Common name: 1:1 cocrystal of theophylline and gentisic acid
• Chemical name: Theophylline–gentisic acid (1/1)
• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• SMILES: Oc1c(cc(O)cc1)C(=O)O.O=C1N(c2nc[nH]c2C(=O)N1C)C
• Title of publication: Theophylline–gentisic acid (1/1)
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2126 - o2127
• a: 7.0989 ± 0.0014 Å
• b: 8.0543 ± 0.0016 Å
• c: 13.034 ± 0.003 Å
• α: 86.08 ± 0.03°
• β: 81.27 ± 0.03°
• γ: 74.14 ± 0.03°
• Cell volume: 708.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes