Information card for entry 1557764

Structure parameters

• Formula: C64 H39 B F20 N2
• Calculated formula: C64 H39 B F20 N2
• SMILES: 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(cc(cc1C)C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)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: 18.0482 ± 0.0003 Å
• b: 18.05071 ± 0.00019 Å
• c: 34.8012 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11337.6 ± 0.3 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No