Crystallography Open Database

Information card for entry 7118040

Preview

Coordinates	7118040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 F3 N4 O
Calculated formula	C8 H5 F3 N4 O
Title of publication	Silver-catalyzed regioselective [3+2] cycloaddition of arene-diazonium salts with 2,2,2-trifluorodiazoethane (CF3CHN2): a facile access to 2-aryl-5-trifluoromethyltetrazoles.
Authors of publication	Chen, Zhen; Fan, Shuang-Qing; Zheng, Yan; Ma, Jun-An
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	92
Pages of publication	16545 - 16548
a	9.5762 ± 0.0008 Å
b	7.0422 ± 0.0006 Å
c	14.1082 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	951.42 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2266
Weighted residual factors for all reflections included in the refinement	0.2392
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118040.cif
170146	2015-11-07	cif/ Adding structures of 7118039, 7118040 via cif-deposit CGI script.	7118040.cif