Information card for entry 2201431

Structure parameters

• Common name: Trimethoprim trifluoroacetate
• Chemical name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidinium trifluoroacetate
• Formula: C16 H19 F3 N4 O5
• Calculated formula: C16 H19 F3 N4 O5
• SMILES: FC(F)(F)C(=O)[O-].O(c1cc(cc(OC)c1OC)Cc1c(nc([nH+]c1)N)N)C
• Title of publication: Hydrogen-bonding patterns in trimethoprim trifluoroacetate
• Authors of publication: Savarimuthu Francis; Packianathan Thomas Muthiah; Gabriele Bocelli; Lara Righi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o717 - o719
• a: 10.38 ± 0.002 Å
• b: 19.091 ± 0.003 Å
• c: 9.947 ± 0.002 Å
• α: 90°
• β: 112.17 ± 0.02°
• γ: 90°
• Cell volume: 1825.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes