Information card for entry 4078850

Structure parameters

• Formula: C49 H40 Cl3 F2 Ir N7
• Calculated formula: C45 H31 Cl F2 Ir N7
• SMILES: [Ir]12(Cl)(c3cc(F)ccc3c3c(nc4ccccc4[n]13)C)(c1cc(F)ccc1c1c(nc3ccccc3[n]21)C)=C1N(c2ccc(c3ccccc23)C#N)C=CN1C
• Title of publication: A New Framework of a Heteroleptic Iridium(III)‒Carbene Complex as a Triplet Emitting Material
• Authors of publication: Wiegmann, Björn; Jones, Peter G.; Wagenblast, Gerhard; Lennartz, Christian; Münster, Ingo; Metz, Stefan; Kowalsky, Wolfgang; Johannes, Hans-Hermann
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5223
• a: 9.554 ± 0.0003 Å
• b: 14.2139 ± 0.0005 Å
• c: 17.0434 ± 0.0006 Å
• α: 98.609 ± 0.003°
• β: 100.84 ± 0.003°
• γ: 98.216 ± 0.003°
• Cell volume: 2212.43 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0607
• 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