Information card for entry 2006785

Structure parameters

• Common name: 1,2,3-triazole
• Chemical name: 1H-1,2,3-triazole 2H-1,2,3-triazole cocrystal
• Formula: C4 H6 N6
• Calculated formula: C4 H6 N6
• Title of publication: Pyrrole and a Co-crystal of 1<i>H</i>- and 2<i>H</i>-1,2,3-Triazole
• Authors of publication: Richard Goddard; Oliver Heinemann; Carl Krüger
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1846 - 1850
• a: 9.3307 ± 0.0001 Å
• b: 19.372 ± 0.003 Å
• c: 3.6982 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 668.47 ± 0.19 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections: 0.1681
• Weighted residual factors for significantly intense reflections: 0.1624
• Goodness-of-fit parameter for all reflections: 1.14
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No