Crystallography Open Database

Information card for entry 7039654

Preview

Coordinates	7039654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Cl6 N4 O2 Se2 Zn2
Calculated formula	C30 H48 Cl6 N4 O2 Se2 Zn2
SMILES	c1(n(c2ccccc2[n+]1CCCC)CCCC)[Se][Se]c1n(c2ccccc2[n+]1CCCC)CCCC.[Zn](Cl)(Cl)([OH2])Cl.[Zn](Cl)(Cl)(Cl)[OH2]
Title of publication	Transition metal mediated formation of dicationic diselenides stabilised by N-heterocyclic carbenes: designed synthesis.
Authors of publication	Yadav, Sangeeta; Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	30
Pages of publication	12015 - 12027
a	25.1574 ± 0.0013 Å
b	8.3563 ± 0.0002 Å
c	22.6077 ± 0.0012 Å
α	90°
β	123.385 ± 0.007°
γ	90°
Cell volume	3968.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
185329 (current)	2016-08-07	cif/ Updating files of 7039650, 7039651, 7039652, 7039653, 7039654, 7039655 Original log message: Adding full bibliography for 7039650--7039655.cif.	7039654.cif
183897	2016-06-24	cif/ Adding structures of 7039650, 7039651, 7039652, 7039653, 7039654, 7039655 via cif-deposit CGI script.	7039654.cif