Crystallography Open Database

Information card for entry 7062969

Preview

Coordinates	7062969.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)mercury(ii) chloride
Formula	C14 H16 Cl Hg N3 S
Calculated formula	C14 H16 Cl Hg N3 S
SMILES	[Hg]123(Cl)SCC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1
Title of publication	Aggregation behavior of group 12 complexes of a tripodal mixed NS(thiolato) donor ligand
Authors of publication	Sturner, Michelle A.; Thomas, Isla D.; Owusu-Koramoah, Joshua E.; Reynolds, Todd M.; Berry, Steven M.; Butcher, Raymond J.; Bebout, Deborah C.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	6
Pages of publication	2547 - 2557
a	12.5678 ± 0.0013 Å
b	7.6751 ± 0.0008 Å
c	16.4006 ± 0.0018 Å
α	90°
β	96.284 ± 0.002°
γ	90°
Cell volume	1572.5 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
290233 (current)	2024-03-04	cif/ Updating files of 7062968, 7062969, 7062970, 7062971 Original log message: Adding full bibliography for 7062968--7062971.cif.	7062969.cif
289069	2024-01-13	cif/ Adding structures of 7062968, 7062969, 7062970, 7062971 via cif-deposit CGI script.	7062969.cif