Crystallography Open Database

Information card for entry 4032318

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Structure parameters

Formula	C16 H11 Br F4
Calculated formula	C16 H11 Br F4
SMILES	BrC(F)(F)C(F)(F)/C(=C/c1ccccc1)c1ccccc1
Title of publication	Stereochemically Defined Various Multisubstituted Alkenes Bearing a Tetrafluoroethylene (-CF2CF2-) Fragment.
Authors of publication	Sakaguchi, Yukiho; Yamada, Shigeyuki; Konno, Tsutomu; Agou, Tomohiro; Kubota, Toshio
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1618 - 1631
a	5.744 ± 0.0002 Å
b	9.868 ± 0.0002 Å
c	26.1249 ± 0.0006 Å
α	89.552 ± 0.002°
β	84.71 ± 0.002°
γ	76.664 ± 0.002°
Cell volume	1434.6 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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