Crystallography Open Database

Information card for entry 7119295

7119294 << 7119295 >> 7119296

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Coordinates	7119295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 F3 N2
Calculated formula	C15 H11 F3 N2
SMILES	FC(F)(F)c1c2ncn(c2ccc1)Cc1ccccc1
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	9.7224 ± 0.0007 Å
b	11.5982 ± 0.0005 Å
c	11.6209 ± 0.0008 Å
α	90°
β	92.78 ± 0.006°
γ	90°
Cell volume	1308.86 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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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