Crystallography Open Database

Information card for entry 1564877

Preview

Coordinates	1564877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 B2 Cu2 F8 N12 S6
Calculated formula	C24 H36 B2 Cu2 F8 N12 S6
SMILES	[B](F)(F)(F)[F-].C1(NC=CN1C)=[S][Cu]1([S](=C2NC=CN2C)[Cu]([S]=C2NC=CN2C)([S]1=C1NC=CN1C)[S]=C1NC=CN1C)[S]=C1NC=CN1C.[B](F)(F)(F)[F-]
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	14.4704 ± 0.0017 Å
b	15.7849 ± 0.0017 Å
c	8.3677 ± 0.001 Å
α	90°
β	94.269 ± 0.004°
γ	90°
Cell volume	1906 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0242
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
269841 (current)	2021-10-07	cif/ Adding structures of 1564877 via cif-deposit CGI script.	1564877.cif