Information card for entry 4023791

Structure parameters

• Common name: 2-Phenyl-pyrido[1,2-a][1,2,4]-triazol-2-ium hexafluorophosphate
• Formula: C12 H10 F6 N3 P
• Calculated formula: C12 H10 F6 N3 P
• Title of publication: Pyrido[1,2-a][1,2,4]triazol-3-ylidenes as a New Family of Stable Annulated N-Heterocyclic Carbenes: Synthesis, Reactivity, and Their Application in Coordination Chemistry and Organocatalysis
• Authors of publication: Yajun Ma; Siping Wei; Jingbo Lan; Jingzhi Wang; Rugang Xie; Jingsong You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8256 - 8264
• a: 5.9208 ± 0.0019 Å
• b: 30.045 ± 0.009 Å
• c: 7.824 ± 0.002 Å
• α: 90°
• β: 108.27 ± 0.02°
• γ: 90°
• Cell volume: 1321.6 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1358
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No