Information card for entry 7241053

Structure parameters

• Common name: Isoquinoline+Trifluoroacetate
• Chemical name: 1
• Formula: C11 H8 F3 N O2
• Calculated formula: C11 H8 F3 N O2
• SMILES: [nH+]1cc2c(cc1)cccc2.FC(F)(F)C(=O)[O-]
• Title of publication: Fluorescence enhancement of quinolines by protonation
• Authors of publication: Tervola, Essi; Truong, Khai-Nghi; Ward, Jas S.; Priimagi, Arri; Rissanen, Kari
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 49
• Pages of publication: 29385 - 29393
• a: 4.7905 ± 0.0003 Å
• b: 10.1855 ± 0.0007 Å
• c: 11.2559 ± 0.0009 Å
• α: 78.836 ± 0.001°
• β: 80.287 ± 0.002°
• γ: 80.584 ± 0.002°
• Cell volume: 526.21 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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 for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No