Crystallography Open Database

Information card for entry 1556662

Preview

Coordinates	1556662.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dibromo-bis(6-tert-butyl-4-methylpyridazine-3(2H)-thione)-zinc
Chemical name	dibromo-bis(6-tert-butyl-4-methylpyridazine-3(2H)-thione)-zinc
Formula	C18 H28 Br2 N4 S2 Zn
Calculated formula	C18 H28 Br2 N4 S2 Zn
SMILES	Br[Zn](Br)([S]=c1[nH]nc(cc1C)C(C)(C)C)[S]=c1[nH]nc(cc1C)C(C)(C)C
Title of publication	Mono- and Hexanuclear Zinc Halide Complexes with Soft Thiopyridazine Based Scorpionate Ligands
Authors of publication	Tuchler, M.; Rambock, M.; Glanzer, S.; Zangger, K.; Belaj, F.; Mosch-Zanetti, N.C.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	24
a	10.2147 ± 0.0003 Å
b	8.6489 ± 0.0002 Å
c	27.2498 ± 0.0008 Å
α	90°
β	96.6196 ± 0.0013°
γ	90°
Cell volume	2391.36 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
245381 (current)	2019-12-19	cif/ Adding structures of 1556661, 1556662, 1556663 via cif-deposit CGI script.	1556662.cif