Crystallography Open Database

Information card for entry 7220725

7220724 << 7220725 >> 7220726

Preview

Coordinates	7220725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Br N2 O2 S
Calculated formula	C18 H13 Br N2 O2 S
SMILES	Brc1ccc(cc1)S(=O)(=O)c1c(N=Nc2ccccc2)cccc1
Title of publication	Palladium-catalyzed direct ortho-sulfonylation of azobenzenes with arylsulfonyl chlorides via C‒H activation
Authors of publication	Xia, Chengcai; wei, zhenjiang; Shen, Chao; Xu, Jun; yang, yong; Su, Wei Ke; zhang, pengfei
Journal of publication	RSC Adv.
Year of publication	2015
a	7.891 ± 0.002 Å
b	18.77 ± 0.005 Å
c	11.594 ± 0.003 Å
α	90°
β	96.858 ± 0.005°
γ	90°
Cell volume	1704.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0842
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.2137
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	7220725.cif
138987	2015-06-09	cif/ Adding structures of 7220725 via cif-deposit CGI script.	7220725.cif