Information card for entry 1563851

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 ų
• 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 Fobs: No