Information card for entry 7150735

Structure parameters

• Formula: C12 H14 N4
• Calculated formula: C12 H14 N4
• SMILES: n1(cccc1)/C=C/C=C\c1ncn(n1)CC
• 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: 13.5774 ± 0.0004 Å
• b: 7.9769 ± 0.0002 Å
• c: 22.4305 ± 0.0006 Å
• α: 90°
• β: 106.67 ± 0.003°
• γ: 90°
• Cell volume: 2327.25 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No