Crystallography Open Database

Information card for entry 7111941

7111940 << 7111941 >> 7111942

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Coordinates	7111941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 B F10 N S
Calculated formula	C25 H18 B F10 N S
SMILES	S(CC[B](C#[N]C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
Title of publication	Ethene/alkyne exchange reaction at an intramolecular frustrated Lewis pair
Authors of publication	Christina Eller; Kathrin Bussmann; Gerald Kehr; Birgit Wibbeling; Constantin G. Daniliuc; Gerhard Erker
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1980
a	10.647 ± 0.001 Å
b	10.7328 ± 0.0007 Å
c	12.432 ± 0.001 Å
α	99.483 ± 0.006°
β	110.618 ± 0.005°
γ	107.209 ± 0.005°
Cell volume	1211.29 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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