Information card for entry 7016747

Structure parameters

• Formula: C32 H26 Br2 Cl4 N4 O6 Pd2 S2
• Calculated formula: C32 H26 Br2 Cl4 N4 O6 Pd2 S2
• SMILES: c12c3c(ccc1c1ccc(OC)cc1[Pd]1([n]2sn3)[O]=C(O[Pd]2([n]3c4c(c(ccc4c4ccc(OC)cc24)Br)ns3)[O]=C(O1)C)C)Br.C(Cl)Cl.C(Cl)Cl
• 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: 10.8302 ± 0.0002 Å
• b: 26.1898 ± 0.0005 Å
• c: 13.3993 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3800.59 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No