Information card for entry 4336394

Structure parameters

• Formula: C30.5 H22 Cl N3 Pt
• Calculated formula: C30.5 H22 Cl N3 Pt
• SMILES: [Pt]12([n]3c(c4[n]1c(N(c1c2cccc1)c1ccccc1)ccc4)cccc3)C#Cc1ccccc1.C(Cl)Cl
• 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: 8.6811 ± 0.0004 Å
• b: 11.6924 ± 0.0006 Å
• c: 26.0284 ± 0.0013 Å
• α: 96.276 ± 0.003°
• β: 93.114 ± 0.002°
• γ: 109.657 ± 0.002°
• Cell volume: 2461.3 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No