Crystallography Open Database

Information card for entry 7241217

Preview

Coordinates	7241217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Br N S2
Calculated formula	C21 H14 Br N S2
SMILES	Brc1ccc(cc1)S/C=C(c1ccc(cc1)c1ccccc1)/SC#N
Title of publication	Regio- and stereoselective thiocyanatothiolation of alkynes and alkenes by using NH4SCN and N-thiosuccinimides
Authors of publication	Qi, Liang; Liu, Shiwen; Xiao, Linxia
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	55
Pages of publication	33450 - 33454
a	9.4365 ± 0.0005 Å
b	9.6809 ± 0.0007 Å
c	20.5558 ± 0.0011 Å
α	89.393 ± 0.003°
β	88.231 ± 0.003°
γ	74.156 ± 0.003°
Cell volume	1805.64 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
257990 (current)	2020-10-06	cif/ Updating files of 7241217 Original log message: Adding full bibliography for 7241217.cif.	7241217.cif
256340	2020-09-11	cif/ Adding structures of 7241217 via cif-deposit CGI script.	7241217.cif