Information card for entry 1557761

Structure parameters

• Formula: C71 H53 B Cl2 F20 N2
• Calculated formula: C71 H53 B Cl2 F20 N2
• SMILES: ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.n1(c([n+](cc1)c1c(cccc1C(C)C)C(C)C)C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1)c1c(cccc1C(C)C)C(C)C
• Title of publication: SET processes in Lewis acid–base reactions: the tritylation of N-heterocyclic carbenes
• Authors of publication: Dong, Zhaowen; Pezzato, Cristian; Sienkiewicz, Andrzej; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 7615 - 7618
• a: 13.2446 ± 0.0005 Å
• b: 13.7731 ± 0.0005 Å
• c: 20.2266 ± 0.0008 Å
• α: 94.923 ± 0.003°
• β: 102.959 ± 0.003°
• γ: 114.918 ± 0.004°
• Cell volume: 3192.4 ± 0.3 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No