Information card for entry 7241061

Structure parameters

• Common name: isoquinolinium trichloroacatate
• Formula: C11 H8 Cl3 N O2
• Calculated formula: C11 H8 Cl3 N O2
• SMILES: ClC(Cl)(Cl)C(=O)[O-].[nH+]1cc2c(cc1)cccc2
• 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: 10.1155 ± 0.0006 Å
• b: 11.3509 ± 0.0004 Å
• c: 11.1128 ± 0.0005 Å
• α: 90°
• β: 111.011 ± 0.002°
• γ: 90°
• Cell volume: 1191.13 ± 0.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No