Crystallography Open Database

Information card for entry 4034194

Preview

Structure parameters

Formula	C14 H10 N2 S
Calculated formula	C14 H10 N2 S
SMILES	S(c1nc2c(nc1)cccc2)c1ccccc1
Title of publication	Pd/PTABS: Low-Temperature Thioetherification of Chloro(hetero)arenes.
Authors of publication	Bandaru, Siva Sankar Murthy; Bhilare, Shatrughn; Cardozo, Jesvita; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Gunturu, Krishna Chaitanya; Kapdi, Anant R.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	8921 - 8940
a	16.601 ± 0.003 Å
b	12.379 ± 0.003 Å
c	5.5695 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1144.6 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 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	0.0635
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034194.html