Information card for entry 1568034

Structure parameters

• Formula: C17 H16 B Br F4 N4 O
• Calculated formula: C17 H16 B Br F4 N4 O
• Title of publication: Rate and equilibrium constants for the addition of triazolium salt derived N-heterocyclic carbenes to heteroaromatic aldehydes.
• Authors of publication: Duan, Zhuan; Young, Claire M.; Zhu, Jiayun; Slawin, Alexandra M. Z.; O'Donoghue, AnnMarie C; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 162 - 170
• a: 9.7229 ± 0.0006 Å
• b: 11.8712 ± 0.0008 Å
• c: 15.4592 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.3 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No