Crystallography Open Database

Information card for entry 7120515

7120514 << 7120515 >> 7120516

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Structure parameters

Formula	C23 H8 B F15
Calculated formula	C23 H8 B F15
SMILES	Fc1c(c(F)c(F)c(F)c1F)B(C(=C\CCC)\c1c(F)c(F)c(F)c(F)c1F)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	19.592 ± 0.008 Å
b	9.749 ± 0.003 Å
c	11.697 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2234.2 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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