Information card for entry 7150734

Structure parameters

• Formula: C7 H9 N3
• Calculated formula: C7 H9 N3
• SMILES: n1c(N/N=C/C)cccc1
• Title of publication: Pyrido[1,2-c][1,2,4]triazol-3-ylidene: reactivity and its application in organocatalysis and organometallic catalysis
• Authors of publication: Wei, Siping; Liu, Bo; Zhao, Dongbing; Wang, Zhen; Wu, Jie; Lan, Jingbo; You, Jingsong
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4241 - 4247
• a: 5.329 ± 0.003 Å
• b: 9.235 ± 0.002 Å
• c: 14.718 ± 0.004 Å
• α: 90°
• β: 93.53 ± 0.03°
• γ: 90°
• Cell volume: 722.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.2079
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No