Crystallography Open Database

Information card for entry 1564879

Preview

Coordinates	1564879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Cu N8 O10 S4
Calculated formula	C18 H30 Cu N8 O10 S4
SMILES	c12[n](ccn1C)[Cu]1([n]3c(n(cc3)C)S2)([OH2])([n]2c(n(cc2)C)Sc2[n]1ccn2C)[OH2].COS(=O)(=O)[O-].COS(=O)(=O)[O-]
Title of publication	Coordination complexes of methimazole with copper: Controlling redox reactions and sulfur extrusion
Authors of publication	Murphy, Jaime M.; Gaertner, Andrea A.E.; Owen, Amanda M.; Struder, Samantha; McMillen, Colin D.; Wetzler, Modi; Brumaghim, Julia L.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	507
Pages of publication	119568
a	8.3452 ± 0.0004 Å
b	8.4167 ± 0.0005 Å
c	20.3354 ± 0.0012 Å
α	90°
β	99.568 ± 0.002°
γ	90°
Cell volume	1408.47 ± 0.14 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
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	0.0431
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
269843 (current)	2021-10-07	cif/ Adding structures of 1564879 via cif-deposit CGI script.	1564879.cif