Information card for entry 4132556

Structure parameters

• Formula: C41 H32 Ir N3 O
• Calculated formula: C41 H32 Ir N3 O
• SMILES: O1[Ir]23([n]4ccc5ccccc5c4c4c2cccc4)([n]2c(c4c(cc2)cccc4)c2c3cccc2)[N](=C(C)C=C1C)c1ccccc1
• Title of publication: Highly Efficient Red-Emitting Bis-Cyclometalated Iridium Complexes.
• Authors of publication: Lai, Po-Ni; Brysacz, Caroline H.; Alam, Md Kamrul; Ayoub, Nicholas A.; Gray, Thomas G.; Bao, Jiming; Teets, Thomas S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10198 - 10207
• a: 8.441 ± 0.002 Å
• b: 11.844 ± 0.003 Å
• c: 16.46 ± 0.004 Å
• α: 96.665 ± 0.003°
• β: 100.755 ± 0.003°
• γ: 103.614 ± 0.003°
• Cell volume: 1549 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0225
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No