Information card for entry 4112957

Structure parameters

• Formula: C56 H66 N2 O4 P2 Pt
• Calculated formula: C56 H66 N2 O4 P2 Pt
• SMILES: [Pt](C#Cc1ccc(cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1)(C#Cc1ccc(cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1)([P](CC)(CC)CC)[P](CC)(CC)CC
• Title of publication: Delocalization in Platinum-Alkynyl Systems: A Metal-Bridged Organic Mixed-Valence Compound
• Authors of publication: Simon C. Jones; Veaceslav Coropceanu; Stephen Barlow; Tiffany Kinnibrugh; Tatiana Timofeeva; Jean-Luc Brédas; Seth R. Marder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11782 - 11783
• a: 9.8506 ± 0.0019 Å
• b: 11.529 ± 0.002 Å
• c: 11.5728 ± 0.0015 Å
• α: 85.452 ± 0.004°
• β: 76.899 ± 0.003°
• γ: 86.067 ± 0.003°
• Cell volume: 1274.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No