Information card for entry 2105612

Structure parameters

• Formula: C4 H3 N3 O
• Calculated formula: C4 H3 N3 O
• SMILES: N#Cc1[nH+]c[nH]c1[O-]
• Title of publication: Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K
• Authors of publication: Bianchi, R.; Gervasio, G.; Viscardi, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 66 - 72
• a: 12.584 ± 0.003 Å
• b: 9.699 ± 0.002 Å
• c: 3.674 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 448.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 1.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No