Crystallography Open Database

Information card for entry 1564887

Preview

Coordinates	1564887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 Cu2 N8 O6 S3
Calculated formula	C9 H12 Cu2 N8 O6 S3
SMILES	[Cu]1([S]=C2NC=CN2)[S](=C2NC=CN2)[Cu]([S]=C2NC=CN2)[S]([Cu][S]([Cu][S]1=C1NC=CN1)=C1NC=CN1)=C1NC=CN1.N(=O)(=O)[O-].N(=O)(=O)[O-].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	6.4334 ± 0.0004 Å
b	30.109 ± 0.002 Å
c	9.1569 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1773.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
269851 (current)	2021-10-07	cif/ Adding structures of 1564887 via cif-deposit CGI script.	1564887.cif