Information card for entry 4110663

Structure parameters

• Formula: C34 H26 Cl3 N O Pt S
• Calculated formula: C34 H26 Cl3 N O Pt S
• SMILES: [Pt]12(c3c(c4[n]1c(c1c2cc2c(c1)cccc2)cc(c4)c1ccccc1)cc1c(c3)cccc1)[S](=O)(C)C.C(Cl)(Cl)Cl
• Title of publication: Structures, Photoluminescence, and Reversible Vapoluminescence Properties of Neutral Platinum(II) Complexes Containing Extended π-Conjugated Cyclometalated Ligands
• Authors of publication: Steven C. F. Kui; Stephen Sin-Yin Chui; Chi-Ming Che; Nianyong Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8297 - 8309
• a: 10.947 ± 0.002 Å
• b: 18.146 ± 0.004 Å
• c: 15.211 ± 0.003 Å
• α: 90°
• β: 101.45 ± 0.03°
• γ: 90°
• Cell volume: 2961.4 ± 1.1 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No