Crystallography Open Database

Information card for entry 7119293

7119292 << 7119293 >> 7119294

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Coordinates	7119293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 F3 N2
Calculated formula	C14 H9 F3 N2
SMILES	FC(F)(F)c1c2nc([nH]c2ccc1)c1ccccc1
Title of publication	Selective C-H trifluoromethylation of benzimidazoles through photoredox catalysis.
Authors of publication	Gao, Guo-Lin; Yang, Chao; Xia, Wujiong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	6
Pages of publication	1041 - 1044
a	11.5964 ± 0.0005 Å
b	11.5964 ± 0.0005 Å
c	17.7913 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2392.51 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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