Information card for entry 7215949

Structure parameters

• Chemical name: Theophylline Orcinol cocrystal dihydrate
• Formula: C14 H20 N4 O6
• Calculated formula: C14 H20 N4 O6
• SMILES: N1(C)C(=O)N(C)c2nc[nH]c2C1=O.Oc1cc(O)cc(c1)C.O.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: 9.8095 ± 0.0015 Å
• b: 13.369 ± 0.002 Å
• c: 23.858 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3128.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No