Information card for entry 2237777

Structure parameters

• Chemical name: 1-(2,3-Dicyanophenyl)pyridin-1-ium-4-olate monohydrate
• Formula: C13 H9 N3 O2
• Calculated formula: C13 H9 N3 O2
• SMILES: N#Cc1c(C#N)cccc1n1ccc(=O)cc1.O
• Title of publication: 1-(2,3-Dicyanophenyl)pyridin-1-ium-4-olate monohydrate
• Authors of publication: Han, Zhe; Zhu, Ying; Tian, Xuelei; Feng, Suping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o767
• a: 11.977 ± 0.002 Å
• b: 7.2497 ± 0.0012 Å
• c: 13.85 ± 0.002 Å
• α: 90°
• β: 94.244 ± 0.003°
• γ: 90°
• Cell volume: 1199.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes