Information card for entry 2227558

Structure parameters

• Chemical name: 2-Cyanoquinolin-1-ium nitrate
• Formula: C10 H7 N3 O3
• Calculated formula: C10 H7 N3 O3
• SMILES: O=N(=O)[O-].[nH+]1c2ccccc2ccc1C#N
• Title of publication: 2-Cyanoquinolin-1-ium nitrate
• 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: o2726 - o2727
• a: 3.6969 ± 0.0001 Å
• b: 17.7031 ± 0.0003 Å
• c: 14.6029 ± 0.0002 Å
• α: 90°
• β: 95.802 ± 0.001°
• γ: 90°
• Cell volume: 950.81 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes