Information card for entry 1505484

Structure parameters

• Common name: theobromine trifluoroacetic acid
• Chemical name: theobromine trifluoroacetic acid
• Formula: C9 H9 F3 N4 O4
• Calculated formula: C9 H9 F3 N4 O4
• SMILES: c12c(N(C(=O)NC1=O)C)ncn2C.C(F)(F)(F)C(=O)O
• Title of publication: Powder X-ray diffraction as an emerging method to structurally characterize organic solids.
• Authors of publication: Karki, Shyam; Fábián, László; Friscić, Tomislav; Jones, William
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3133 - 3136
• a: 5.09253 ± 0.00014 Å
• b: 8.33537 ± 0.00037 Å
• c: 14.89683 ± 0.00042 Å
• α: 90.1645 ± 0.0018°
• β: 95.5873 ± 0.0017°
• γ: 99.7283 ± 0.0022°
• Cell volume: 620.17 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor R(I) for significantly intense reflections: 0.03122
• Goodness-of-fit parameter for all reflections: 1.585
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No