Crystallography Open Database

Information card for entry 7157512

Preview

Coordinates	7157512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N S2
Calculated formula	C14 H11 N S2
SMILES	S(Sc1ccc(cc1)C#N)c1ccc(cc1)C
Title of publication	Synthesis of unsymmetrical disulfides via PPh<sub>3</sub>-mediated reductive coupling of thiophenols with sulfonyl chlorides.
Authors of publication	Wang, Dungai; Liang, Xiao; Xiong, Mingteng; Zhu, Heping; Zhou, Yifeng; Pan, Yuanjiang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	23
Pages of publication	4447 - 4451
a	27.604 ± 0.002 Å
b	7.7285 ± 0.0006 Å
c	5.8633 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1250.86 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
257925 (current)	2020-10-06	cif/ Updating files of 7157512 Original log message: Adding full bibliography for 7157512.cif.	7157512.cif
253991	2020-07-06	cif/ Updating files of 7157512 Original log message: Adding full bibliography for 7157512.cif.	7157512.cif
252271	2020-05-22	cif/ Adding structures of 7157512 via cif-deposit CGI script.	7157512.cif