Crystallography Open Database

Information card for entry 7060611

Preview

Coordinates	7060611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 S4 Se2
Calculated formula	C10 H10 N2 S4 Se2
SMILES	[Se]1[Se]C2=C(SC(=S)N2CC)C2SC(=S)N(CC)C1=2
Title of publication	Diselenolene proligands: reactivity and comparison with their dithiolene congeners
Authors of publication	Le Gal, Yann; Roisnel, Thierry; Barrière, Frédéric; Mori, Takehiko; Lorcy, Dominique
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	20
Pages of publication	8971 - 8977
a	7.9196 ± 0.0007 Å
b	8.7472 ± 0.0007 Å
c	20.8069 ± 0.0019 Å
α	90°
β	99.984 ± 0.003°
γ	90°
Cell volume	1419.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0283
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
266140 (current)	2021-06-05	cif/ Updating files of 7060610, 7060611 Original log message: Adding full bibliography for 7060610--7060611.cif.	7060611.cif
264568	2021-04-27	cif/ Adding structures of 7060610, 7060611 via cif-deposit CGI script.	7060611.cif