Crystallography Open Database

Information card for entry 1563849

Preview

Coordinates	1563849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Cd F2 I2 N6 S2
Calculated formula	C32 H28 Cd F2 I2 N6 S2
SMILES	I[Cd](I)([S]=C(N)N1N=C(C[C@H]1c1ccc(F)cc1)c1ccccc1)[S]=C(N)N1N=C(C[C@H]1c1ccc(F)cc1)c1ccccc1.I[Cd](I)([S]=C(N)N1N=C(C[C@@H]1c1ccc(F)cc1)c1ccccc1)[S]=C(N1N=C(C[C@@H]1c1ccc(F)cc1)c1ccccc1)N
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	10.9634 ± 0.0005 Å
b	17.2987 ± 0.0007 Å
c	20.465 ± 0.0008 Å
α	69.448 ± 0.002°
β	82.838 ± 0.002°
γ	81.129 ± 0.003°
Cell volume	3580.3 ± 0.3 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	0.0939
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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	1563849.cif
266867	2021-07-01	cif/ Adding structures of 1563849, 1563850, 1563851 via cif-deposit CGI script.	1563849.cif