Information card for entry 2015982

Structure parameters

• Chemical name: N^4^-(Pyrrol-1-yl)-1,2,4-triazole
• Formula: C6 H6 N4
• Calculated formula: C6 H6 N4
• SMILES: c1ccn(c1)n1cnnc1
• Title of publication: 4-(Pyrrol-1-yl)-1,2,4-triazole
• Authors of publication: Hellyer, Ryan M.; Joule, John A.; Larsen, David S.; Brooker, Sally
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o358 - o360
• a: 22.9326 ± 0.0011 Å
• b: 12.1235 ± 0.0006 Å
• c: 7.0111 ± 0.0003 Å
• α: 90°
• β: 96.707 ± 0.002°
• γ: 90°
• Cell volume: 1935.91 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No