Crystallography Open Database

Information card for entry 7117638

Preview

Coordinates	7117638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 F3 N O
Calculated formula	C14 H10 F3 N O
SMILES	FC(F)(F)[C@H]1N=C1c1ccc2cc(OC)ccc2c1
Title of publication	The copper-catalyzed synthesis of beta-trifluoromethylated acrylonitriles and trifluoromethyl-substituted 2H-azirines
Authors of publication	Yu-Tao He; Qiang Wang; Jiahui Zhao; Xue-Yuan Liu; Peng-Fei Xu; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13209
a	9.2351 ± 0.0007 Å
b	5.3558 ± 0.0004 Å
c	12.9094 ± 0.0009 Å
α	90°
β	104.113 ± 0.007°
γ	90°
Cell volume	619.24 ± 0.08 Å³
Cell temperature	293.42 ± 0.1 K
Ambient diffraction temperature	293.42 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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