Crystallography Open Database

Information card for entry 1564883

Preview

Coordinates	1564883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 Cu N4 O5 S2
Calculated formula	C9 H14 Cu N4 O5 S2
SMILES	[Cu]12(OS(=O)(=O)O1)[n]1c(Sc3[n]2ccn3C)n(cc1)C.OC
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	7.2792 ± 0.0007 Å
b	9.7671 ± 0.0009 Å
c	10.1282 ± 0.0009 Å
α	95.449 ± 0.003°
β	104.276 ± 0.003°
γ	96.167 ± 0.003°
Cell volume	688.27 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
269847 (current)	2021-10-07	cif/ Adding structures of 1564883 via cif-deposit CGI script.	1564883.cif