Information card for entry 7235245

Structure parameters

• Chemical name: theobromine-2,5-dihydroxybenzoic acid
• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• Title of publication: Synthon hierarchy in theobromine cocrystals with hydroxybenzoic acids as coformers
• Authors of publication: Gołdyn, Mateusz; Larowska, Daria; Nowak, Weronika; Bartoszak-Adamska, Elżbieta
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 6.8492 ± 0.0003 Å
• b: 7.9605 ± 0.0004 Å
• c: 14.0276 ± 0.0008 Å
• α: 79.391 ± 0.004°
• β: 78.55 ± 0.004°
• γ: 77.232 ± 0.004°
• Cell volume: 723.16 ± 0.07 ų
• Cell temperature: 130.3 ± 0.4 K
• Ambient diffraction temperature: 130.3 ± 0.4 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: 0.0556
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No