Information card for entry 4110662

Structure parameters

• Formula: C27 H21 N O Pt S
• Calculated formula: C27 H21 N O Pt S
• SMILES: [Pt]12(c3c(c4[n]1c(c1c2cc2c(c1)cccc2)ccc4)cc1c(c3)cccc1)[S](=O)(C)C
• 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: 12.108 ± 0.002 Å
• b: 12.169 ± 0.002 Å
• c: 15.555 ± 0.003 Å
• α: 90°
• β: 110.16 ± 0.03°
• γ: 90°
• Cell volume: 2151.5 ± 0.8 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No