Information card for entry 4336395

Structure parameters

• Formula: C28 H20 N4 Pt
• Calculated formula: C28 H20 N4 Pt
• SMILES: [Pt]12(c3ccccc3N(c3cccc([n]13)n1[n]2ccc1)c1ccccc1)C#Cc1ccccc1
• Title of publication: Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N^N- and C^N^N-Coordinated Platinum Complexes
• Authors of publication: Caleb F. Harris; Dileep A. K. Vezzu; Libero Bartolotti; Paul D. Boyle; Shouquan Huo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11711 - 11722
• a: 9.0789 ± 0.0004 Å
• b: 10.2593 ± 0.0004 Å
• c: 27.1874 ± 0.0012 Å
• α: 87.128 ± 0.003°
• β: 86.823 ± 0.002°
• γ: 68.928 ± 0.002°
• Cell volume: 2358.11 ± 0.18 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No