Information card for entry 4084734

Structure parameters

• Formula: C52 H73 B F4 N4 Os P2
• Calculated formula: C52 H73 B F4 N4 Os P2
• SMILES: [OsH2]12([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)=C3N(C)c4ccccc4N3c3c1c(N1C=2N(c2c1cccc2)C)ccc3.[B](F)(F)(F)[F-].c1ccccc1.c1ccccc1
• Title of publication: CCC‒Pincer‒NHC Osmium Complexes: New Types of Blue-Green Emissive Neutral Compounds for Organic Light-Emitting Devices (OLEDs)
• Authors of publication: Alabau, Roberto G.; Eguillor, Beatriz; Esler, Jim; Esteruelas, Miguel A.; Oliván, Montserrat; Oñate, Enrique; Tsai, Jui-Yi; Xia, Chuanjun
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5582
• a: 10.5475 ± 0.0004 Å
• b: 13.3567 ± 0.0006 Å
• c: 18.3539 ± 0.0008 Å
• α: 105.989 ± 0.001°
• β: 92.082 ± 0.001°
• γ: 97.015 ± 0.001°
• Cell volume: 2460.41 ± 0.18 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: 0.0364
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No