Information card for entry 7247095

Structure parameters

• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• Title of publication: Empowering strategies of electrochemical N–N bond forming reactions: direct access to previously neglected 1,2,3-triazole 1-oxides
• Authors of publication: Titenkova, Kseniia; Shuvaev, Alexander D.; Teslenko, Fedor E.; Zhilin, Egor S.; Fershtat, Leonid L.
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 6686 - 6693
• a: 19.9852 ± 0.0004 Å
• b: 7.5581 ± 0.0001 Å
• c: 20.2911 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3064.97 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No