Crystallography Open Database

Information card for entry 7709464

Preview

Coordinates	7709464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Cl2 N6 O8 S2 Zn
Calculated formula	C14 H18 Cl2 N6 O8 S2 Zn
SMILES	[Zn]12([n]3c(ccc(c3)C)NC(N)=[S]1)[n]1c(ccc(c1)C)NC(=[S]2)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	N,N′-Substituted thioureas and their metal complexes: syntheses, structures and electronic properties
Authors of publication	Al-Riyahee, Ali A. A.; Horton, Peter N.; Coles, Simon J.; Berry, Colin; Horrocks, Paul D.; Pope, Simon J. A.; Amoroso, Angelo J.
Journal of publication	Dalton Transactions
Year of publication	2022
a	5.1243 ± 0.0002 Å
b	11.4452 ± 0.0003 Å
c	18.183 ± 0.0005 Å
α	90°
β	91.109 ± 0.003°
γ	90°
Cell volume	1066.21 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation probe	x-ray
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
272906 (current)	2022-02-11	cif/ Adding structures of 7709462, 7709463, 7709464, 7709465, 7709466, 7709467, 7709468, 7709469 via cif-deposit CGI script.	7709464.cif