Crystallography Open Database

Information card for entry 7055479

Preview

Coordinates	7055479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 Cl4 Cu N4 O2 S2
Calculated formula	C32 H42 Cl4 Cu N4 O2 S2
SMILES	C1(N=C(O[Cu]2([S]=1)OC(c1c(cc(cc1)Cl)Cl)=NC(N(CC(C)C)CC(C)C)=[S]2)c1c(cc(cc1)Cl)Cl)N(CC(C)C)CC(C)C
Title of publication	Structural diversity in aroylthiourea copper complexes ‒ formation and biological evaluation of [Cu(i)(μ-S)SCl]2, cis-Cu(ii)S2O2, trans-Cu(ii)S2O2and Cu(i)S3cores
Authors of publication	Selvakumaran, Nagamani; Sandhiya, Lakshmanan; Bhuvanesh, Nattamai S. P.; Senthilkumar, Kittusamy; Karvembu, Ramasamy
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	6
Pages of publication	5401
a	9.887 ± 0.004 Å
b	19.632 ± 0.007 Å
c	10.33 ± 0.004 Å
α	90°
β	111.326 ± 0.004°
γ	90°
Cell volume	1867.8 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0322
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
183723 (current)	2016-06-18	cif/ Updating files of 7055476, 7055477, 7055478, 7055479 Original log message: Adding full bibliography for 7055476--7055479.cif.	7055479.cif
182084	2016-04-13	cif/ Adding structures of 7055476, 7055477, 7055478, 7055479 via cif-deposit CGI script.	7055479.cif