Information card for entry 4517389

Structure parameters

• Formula: C16 H14 N4 O
• Calculated formula: C16 H14 N4 O
• SMILES: c1(ccccc1)n1cc([n+](C)n1)N=C([O-])c1ccccc1
• Title of publication: Zwitterionic 1,2,3-Triazolium Amidate as a Catalyst for Photoinduced Hydrogen-Atom Transfer Radical Alkylation
• Authors of publication: Ohmatsu, Kohsuke; Suzuki, Ryuhei; Furukawa, Yukino; Sato, Makoto; Ooi, Takashi
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2627
• a: 26.451 ± 0.007 Å
• b: 7.875 ± 0.002 Å
• c: 13.315 ± 0.004 Å
• α: 90°
• β: 94.256 ± 0.006°
• γ: 90°
• Cell volume: 2765.9 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No