Crystallography Open Database

Information card for entry 7224806

Preview

Coordinates	7224806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Cl4 Hg3 N16 S4
Calculated formula	C36 H38 Cl4 Hg3 N16 S4
SMILES	[Hg](Sc1[n]([Hg](Cl)(Cl)[S]=C2NN=C(N2CC)c2ccccn2)nc(c2ccccn2)n1CC)Sc1[n]([Hg]([S]=C2NN=C(c3ccccn3)N2CC)(Cl)Cl)nc(c2ccccn2)n1CC
Title of publication	In situ generation of functionalized 1,2,4-triazole-5-thiones containing pyridine or pyrazine moieties and their coordination to HgII
Authors of publication	Bermejo, Elena; Castiñeiras, Alfonso; García-Santos, Isabel; Rodríguez-Riobó, Raúl
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	3428
a	9.726 ± 0.002 Å
b	10.608 ± 0.002 Å
c	12.611 ± 0.003 Å
α	104.613 ± 0.004°
β	109.647 ± 0.004°
γ	95.734 ± 0.004°
Cell volume	1161.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
185295 (current)	2016-08-07	cif/ Updating files of 7224802, 7224803, 7224804, 7224805, 7224806, 7224807, 7224808, 7224809 Original log message: Adding full bibliography for 7224802--7224809.cif.	7224806.cif
181495	2016-04-05	cif/ Adding structures of 7224802, 7224803, 7224804, 7224805, 7224806, 7224807, 7224808, 7224809 via cif-deposit CGI script.	7224806.cif