Information card for entry 2207905

Structure parameters

• Common name: L-Histidinium trifluoroacetate
• Chemical name: L-Histidinium trifluoroacetate
• Formula: C8 H10 F3 N3 O4
• Calculated formula: C8 H10 F3 N3 O4
• SMILES: c1[nH]c(c[nH+]1)C[C@@H](C(=O)[O-])[NH3+].C(C(=O)[O-])(F)(F)F
• Title of publication: <small>L</small>-Histidinium trifluoroacetate
• Authors of publication: Srinivasan Gokul Raj; Gubendiran Ramesh Kumar; Rajagopal Mohan; Ramasamy Jayavel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o5 - o7
• a: 5.1724 ± 0.0006 Å
• b: 8.8183 ± 0.0012 Å
• c: 12.481 ± 0.003 Å
• α: 96.193 ± 0.017°
• β: 99.853 ± 0.013°
• γ: 102.106 ± 0.013°
• Cell volume: 542.27 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes