Information card for entry 7029053

Structure parameters

• Formula: C20 H23 N3 O2 Pt
• Calculated formula: C20 H23 N3 O2 Pt
• SMILES: [Pt]12(=c3n(cc(n3C)C(C)(C)C)c3c2cc(C#N)cc3)OC(=CC(=[O]1)C)C
• Title of publication: Blue phosphorescent nitrile containing C^C* cyclometalated NHC platinum(ii) complexes.
• Authors of publication: Tronnier, Alexander; Metz, Stefan; Wagenblast, Gerhard; Muenster, Ingo; Strassner, Thomas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3297 - 3305
• a: 12.472 ± 0.0019 Å
• b: 9.647 ± 0.0009 Å
• c: 16.884 ± 0.0018 Å
• α: 90°
• β: 110.76 ± 0.007°
• γ: 90°
• Cell volume: 1899.5 ± 0.4 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 5
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No