Crystallography Open Database

Information card for entry 1557764

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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 Å³
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 F_obs	No

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