Information card for entry 7044629

Structure parameters

• Formula: C43 H Cl N O4 Pt
• Calculated formula: C42 H44 Cl2 N2 O2 Pt
• SMILES: [Pt]12(c3c(c4ccc(c[n]24)c2ncccc2)c2ccc4cc(cc5ccc(c3)c2c45)C(C)(C)C)[O]=C(C=C(O1)C(C)(C)C)C(C)(C)C.ClCCl
• Title of publication: Dual Phosphorescent Emission of Dinuclear Platinum (II) Complexes Incorporating Cyclometallating Pyrenyl-Dipyrdine-Based Ligands and Materials Application in Near-Infrared Solution-Processed Polymer Light-Emitting Diodes
• Authors of publication: Liu, Yu; Hao, Zhaoran; Meng, Fanyuan; Wang, Pu; Wang, Yafei; Tan, Hua; Pei, Yong; Su, Shi-Jian
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 22.2262 ± 0.0003 Å
• b: 7.12696 ± 0.00011 Å
• c: 24.1653 ± 0.0004 Å
• α: 90°
• β: 99.3801 ± 0.0016°
• γ: 90°
• Cell volume: 3776.73 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No