Information card for entry 7016748

Structure parameters

• Formula: C18 H13 Br Cl N3 O Pd S
• Calculated formula: C18 H13 Br Cl N3 O Pd S
• SMILES: c12c3ccc(c1N=S=[N]2[Pd](c1c3ccc(c1)OC)(Cl)[n]1ccccc1)Br
• Title of publication: Cyclopalladated complexes of 4-aryl-2,1,3-benzothiadiazoles: new emitters in solution at room temperature.
• Authors of publication: Mancilha, Fabiana S.; Barloy, Laurent; Rodembusch, Fabiano S.; Dupont, Jairton; Pfeffer, Michel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10535 - 10544
• a: 8.6025 ± 0.0004 Å
• b: 10.4897 ± 0.0004 Å
• c: 10.9885 ± 0.0003 Å
• α: 77.842 ± 0.002°
• β: 85.148 ± 0.002°
• γ: 67.469 ± 0.002°
• Cell volume: 895.34 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No