Crystallography Open Database

Information card for entry 7205889

7205888 << 7205889 >> 7205890

Preview

Coordinates	7205889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl2 Hg N6 O2 S2
Calculated formula	C20 H18 Cl2 Hg N6 O2 S2
SMILES	c1c[n](cc(n1)NC(=O)Cc1cscc1)[Hg]([n]1ccnc(c1)NC(=O)Cc1cscc1)(Cl)Cl
Title of publication	C‒H⋯π synthon repetitivity in coordination compounds, established from single-crystal and powder diffraction
Authors of publication	Khavasi, Hamid Reza; Salimi, Ali Reza; Eshtiagh-Hosseini, Hossein; Amini, Mostafa M.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	3710
a	7.753 ± 0.0016 Å
b	33.697 ± 0.007 Å
c	9.3858 ± 0.0019 Å
α	90°
β	93.8 ± 0.03°
γ	90°
Cell volume	2446.7 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0727
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7205889.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205889.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205889.cif
21043	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205888, 7205889, 7205890, 7205891 via cif-deposit CGI script.	7205889.cif