Crystallography Open Database

Information card for entry 1564878

Preview

Coordinates	1564878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 Cu N10 O8 S2
Calculated formula	C16 H24 Cu N10 O8 S2
SMILES	c12[n](ccn1C)[Cu]1([n]3c(n(cc3)C)S2)([OH2])([n]2c(n(cc2)C)Sc2[n]1ccn2C)[OH2].N(=O)(=O)[O-].N(=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	8.6291 ± 0.0009 Å
b	13.5838 ± 0.0016 Å
c	10.3684 ± 0.0011 Å
α	90°
β	100.436 ± 0.004°
γ	90°
Cell volume	1195.2 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
269842 (current)	2021-10-07	cif/ Adding structures of 1564878 via cif-deposit CGI script.	1564878.cif