Crystallography Open Database

Information card for entry 7156955

Preview

Coordinates	7156955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O4 S3
Calculated formula	C13 H10 N2 O4 S3
Title of publication	N-Thiocyanato-dibenzenesulfonimide: a new electrophilic thiocyanating reagent with enhanced reactivity.
Authors of publication	Li, Chengqiu; Long, Pingliang; Wu, Haopeng; Yin, Hongquan; Chen, Fu-Xue
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	30
Pages of publication	7131 - 7134
a	11.5057 ± 0.0016 Å
b	9.9709 ± 0.0014 Å
c	13.652 ± 0.002 Å
α	90°
β	105.1 ± 0.004°
γ	90°
Cell volume	1512.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0258
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
225223 (current)	2019-11-08	cif/ Updating files of 7156955 Original log message: Adding full bibliography for 7156955.cif.	7156955.cif
216784	2019-07-06	cif/ Adding structures of 7156955 via cif-deposit CGI script.	7156955.cif