Information card for entry 7215947

Structure parameters

• Chemical name: Theophylline, Resorcinol cocrystal monohydrate
• Formula: C13 H16 N4 O5
• Calculated formula: C13 H16 N4 O5
• SMILES: [nH]1c2C(=O)N(C)C(=O)N(c2nc1)C.Oc1cccc(O)c1.O
• Title of publication: Hydrogen bond synthon competition in the stabilization of theophylline cocrystals
• Authors of publication: Sarma, Bipul; Saikia, Basanta
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4753
• a: 11.0728 ± 0.0004 Å
• b: 8.7248 ± 0.0004 Å
• c: 14.6199 ± 0.0007 Å
• α: 90°
• β: 109.072 ± 0.002°
• γ: 90°
• Cell volume: 1334.87 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No