Information card for entry 4345826

Structure parameters

• Formula: C38.5 H34 Cl3 F6 N3 P2 Pt
• Calculated formula: C38.5 H34 Cl3 F6 N3 P2 Pt
• SMILES: [Pt]1(=C2N(C=CN2c2c1cc1ccccc1c2)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Heteroleptic Cycloplatinated N-Heterocyclic Carbene Complexes: A New Approach to Highly Efficient Blue-Light Emitters.
• Authors of publication: Fuertes, Sara; Chueca, Andrés J; Arnal, Lorenzo; Martín, Antonio; Giovanella, Umberto; Botta, Chiara; Sicilia, Violeta
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 4829 - 4839
• a: 15.402 ± 0.0002 Å
• b: 16.4903 ± 0.0003 Å
• c: 17.4052 ± 0.0002 Å
• α: 77.8038 ± 0.0013°
• β: 67.3584 ± 0.0013°
• γ: 70.8933 ± 0.0014°
• Cell volume: 3836.72 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No