Crystallography Open Database

Information card for entry 4036991

Preview

Coordinates	4036991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 F3 N O4 S3
Calculated formula	C13 H10 F3 N O4 S3
SMILES	S(=O)(=O)(N(S(=O)(=O)c1ccccc1)SC(F)(F)F)c1ccccc1
Title of publication	N-Trifluoromethylthio-dibenzenesulfonimide: A Shelf-Stable, Broadly Applicable Electrophilic Trifluoromethylthiolating Reagent.
Authors of publication	Zhang, Panpan; Li, Man; Xue, Xiao-Song; Xu, Chunfa; Zhao, Qunchao; Liu, Yafei; Wang, Haoyang; Guo, Yinlong; Lu, Long; Shen, Qilong
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7486 - 7509
a	19.9936 ± 0.0016 Å
b	7.5823 ± 0.0006 Å
c	20.3944 ± 0.0018 Å
α	90°
β	91.36 ± 0.002°
γ	90°
Cell volume	3090.9 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
235526 (current)	2019-11-23	cif/ Adding structures of 4036991 via cif-deposit CGI script.	4036991.cif