Crystallography Open Database

Information card for entry 4110734

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Structure parameters

Formula	C38 H19 B F20 O2
Calculated formula	C38 H19 B F20 O2
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.O=C1C(=C(C2C(=C1C)CCC([O+]=2)(C)C)C)C
Title of publication	Synthesis of the Phenoxonium Cation of an α-Tocopherol Model Compound Crystallized with Non-Nucleophilic [B(C6F5)4]-and (CB11H6Br6)- Anions
Authors of publication	Stephen B. Lee; Anthony C. Willis; Richard D. Webster
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9332 - 9333
a	11.9549 ± 0.0002 Å
b	17.498 ± 0.0004 Å
c	17.3301 ± 0.0003 Å
α	90°
β	98.7693 ± 0.0013°
γ	90°
Cell volume	3582.85 ± 0.12 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for all reflections	0.0733
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	0.8816
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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