Information card for entry 7241054

Structure parameters

• Common name: Isoquinoline+Benzenesulfonate
• Chemical name: 3
• Formula: C15 H13 N O3 S
• Calculated formula: C15 H13 N O3 S
• SMILES: [nH+]1cc2c(cc1)cccc2.S(=O)(=O)([O-])c1ccccc1
• 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: 7.8573 ± 0.0009 Å
• b: 11.828 ± 0.0015 Å
• c: 16.5782 ± 0.0019 Å
• α: 90°
• β: 96.242 ± 0.003°
• γ: 90°
• Cell volume: 1531.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.1027
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No