Information card for entry 2227548

Structure parameters

• Chemical name: 2-Cyanoquinolin-1-ium hydrogen sulfate
• Formula: C10 H8 N2 O4 S
• Calculated formula: C10 H8 N2 O4 S
• SMILES: S(=O)(=O)([O-])O.[nH+]1c2ccccc2ccc1C#N
• Title of publication: 2-Cyanoquinolin-1-ium hydrogen sulfate
• Authors of publication: Loh, Wan-Sin; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2709
• a: 7.2154 ± 0.0003 Å
• b: 8.2334 ± 0.0004 Å
• c: 9.9985 ± 0.0004 Å
• α: 110.622 ± 0.002°
• β: 90.982 ± 0.003°
• γ: 110.791 ± 0.002°
• Cell volume: 512.82 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0599
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes