Crystallography Open Database

Information card for entry 1564474

Preview

Coordinates	1564474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Hg2 N12 O2 S4
Calculated formula	C28 H20 Hg2 N12 O2 S4
SMILES	c1[n]([Hg]2(SC#N)SC#[N][Hg]([n]3cc(C(=O)N/N=C/c4cccnc4)ccc3)(SC#N)SC#[N]2)cccc1C(=O)N/N=C/c1cnccc1
Title of publication	Non-covalent interactions induced supramolecular architecture of Hg(NCS)2 with 3-pyridinecarbaldehyde nicotinoylhydrazone
Authors of publication	Velásquez, Juan D.; Mahmoudi, Ghodrat; Zangrando, Ennio; Miroslaw, Barbara; Safin, Damir A.; Echeverría, Jorge
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	509
Pages of publication	119700
a	18.8645 ± 0.0004 Å
b	8.6136 ± 0.0002 Å
c	10.2188 ± 0.0002 Å
α	90°
β	90.971 ± 0.002°
γ	90°
Cell volume	1660.23 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0296
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
268318 (current)	2021-08-31	cif/ Adding structures of 1564474 via cif-deposit CGI script.	1564474.cif