Information card for entry 4079427

Structure parameters

• Formula: C21 H18 N2 O2 Pt S
• Calculated formula: C21 H18 N2 O2 Pt S
• SMILES: [Pt]12(=C3N(C=CN3C)c3c2ccc2c4ccccc4sc32)OC(=CC(=[O]1)C)C
• Title of publication: A Phosphorescent C∧C* Cyclometalated Platinum(II) Dibenzothiophene NHC Complex
• Authors of publication: Tronnier, Alexander; Risler, Anita; Langer, Nicolle; Wagenblast, Gerhard; Münster, Ingo; Strassner, Thomas
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7447
• a: 10.698 ± 0.0011 Å
• b: 12.719 ± 0.0013 Å
• c: 13.575 ± 0.0014 Å
• α: 90°
• β: 93.332 ± 0.009°
• γ: 90°
• Cell volume: 1844 ± 0.3 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 6
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No