Crystallography Open Database

Information card for entry 7120514

7120513 << 7120514 >> 7120515

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Structure parameters

Formula	C22 H6 B F15 O
Calculated formula	C22 H6 B F15 O
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]1([O](CC=C1c1c(F)c(F)c(F)c(F)c1F)C)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Stoichiometric and catalytic isomerization of alkenylboranes using bulky Lewis bases
Authors of publication	Tsao, Fu An; Sathaseevan, Anson; Zhu, Hui; Grimme, Stefan; Erker, Gerhard; Stephan, Douglas W.
Journal of publication	Chem. Commun.
Year of publication	2017
a	14.1455 ± 0.0013 Å
b	16.62 ± 0.0017 Å
c	18.0982 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4254.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0797
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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