Information card for entry 7233367

Structure parameters

• Chemical name: theobromine 3-hydroxybenzoic acid
• Formula: C14 H14 N4 O5
• Calculated formula: C14 H14 N4 O5
• 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: 6.4812 ± 0.0002 Å
• b: 23.7503 ± 0.0007 Å
• c: 9.3288 ± 0.0003 Å
• α: 90°
• β: 101.841 ± 0.003°
• γ: 90°
• Cell volume: 1405.43 ± 0.08 ų
• Cell temperature: 149.95 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No