Crystallography Open Database

Information card for entry 1563851

Preview

Coordinates	1563851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 Cd I2 N6 O2 S2
Calculated formula	C34 H34 Cd I2 N6 O2 S2
SMILES	[C@H]1(CC(c2ccccc2)=NN1C(N)=[S][Cd]([S]=C(N1[C@@H](CC(c2ccccc2)=N1)c1ccc(cc1)OC)N)(I)I)c1ccc(cc1)OC.[C@@H]1(CC(c2ccccc2)=NN1C(N)=[S][Cd]([S]=C(N1[C@H](CC(c2ccccc2)=N1)c1ccc(cc1)OC)N)(I)I)c1ccc(cc1)OC
Title of publication	Synthesis, crystalline structures and photophysical properties of new cadmium iodide complexes with thiocarbamoyl-pyrazoline ligands
Authors of publication	Rosa, Persiely P.; Laranjeira, Guilherme B.; Favarin, Lis R.V.; Pizzuti, Lucas; Júnior, Amilcar M.; Pinto, L.M.C.; Gatto, Claudia C.; Caires, Anderson R.L.; Oliveira, Carolina G.; Deflon, Victor M.; Casagrande, Gleison Antônio
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	483
Pages of publication	293 - 298
a	11.0532 ± 0.0009 Å
b	17.219 ± 0.0017 Å
c	21.53 ± 0.0017 Å
α	68.392 ± 0.003°
β	83.373 ± 0.005°
γ	81.249 ± 0.005°
Cell volume	3757.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.2376
Weighted residual factors for all reflections included in the refinement	0.2715
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1563851.cif
266867	2021-07-01	cif/ Adding structures of 1563849, 1563850, 1563851 via cif-deposit CGI script.	1563851.cif