Crystallography Open Database

Information card for entry 1553174

Preview

Coordinates	1553174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 F3 N3
Calculated formula	C9 H6 F3 N3
SMILES	FC(F)(F)c1nnn(c1)c1ccccc1
Title of publication	Silver-catalyzed [3 + 2] cycloaddition of isocyanides with diazo compounds: new regioselective access to 1,4-disubstituted-1,2,3-triazoles
Authors of publication	Wang, Shuai; Yang, Li-Jun; Zeng, Jun-Liang; Zheng, Yan; Ma, Jun-An
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	11
Pages of publication	1468
a	11.6048 ± 0.0014 Å
b	11.0429 ± 0.0014 Å
c	22.106 ± 0.003 Å
α	90°
β	94.237 ± 0.002°
γ	90°
Cell volume	2825.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1446
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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