Information card for entry 7233368

Structure parameters

• Chemical name: theobromine di(4-hydroxybenzoic acid) monohydrate
• Formula: C21 H22 N4 O9
• Calculated formula: C21 H22 N4 O9
• Title of publication: Theobromine cocrystals with monohydroxybenzoic acids ‒ synthesis, X-ray structural analysis, solubility and thermal properties
• Authors of publication: Gołdyn, Mateusz; Larowska, Daria; Nowak, Weronika; Bartoszak-Adamska, Elżbieta
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 38
• Pages of publication: 5721
• a: 7.0166 ± 0.0002 Å
• b: 12.4761 ± 0.0004 Å
• c: 24.645 ± 0.0008 Å
• α: 99.639 ± 0.003°
• β: 91.74 ± 0.003°
• γ: 99.464 ± 0.003°
• Cell volume: 2094.29 ± 0.12 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0525
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No