Crystallography Open Database

Information card for entry 7709462

Preview

Coordinates	7709462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 Cl Cu N7 O6 S2
Calculated formula	C30 H29 Cl Cu N7 O6 S2
SMILES	[Cu]12([n]3c(ccc(c3)C)NC(=[S]1)NC(=O)c1ccccc1)[n]1c(ccc(c1)C)NC(=[S]2)NC(=O)c1ccccc1.Cl(=O)(=O)(=O)[O-].C(#N)C
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	15.4602 ± 0.0011 Å
b	9.7669 ± 0.0007 Å
c	21.9107 ± 0.0015 Å
α	90°
β	109.196 ± 0.002°
γ	90°
Cell volume	3124.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
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.	7709462.cif