Information card for entry 7235244

Structure parameters

• Common name: theobromine 2,6-dihydroxybenzoic acid monohydrate
• Chemical name: theobrominium 2,6-dihydroxybenzoate monohydrate
• Formula: C14 H16 N4 O7
• Calculated formula: C14 H16 N4 O7
• 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: 15.2976 ± 0.0003 Å
• b: 6.845 ± 0.0001 Å
• c: 15.93 ± 0.0003 Å
• α: 90°
• β: 115.911 ± 0.003°
• γ: 90°
• Cell volume: 1500.38 ± 0.06 ų
• Cell temperature: 131.8 ± 0.3 K
• Ambient diffraction temperature: 131.8 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No