Information card for entry 4132557

Structure parameters

• Formula: C39 H32 Cl4 Ir N3 O S2
• Calculated formula: C39 H32 Cl4 Ir N3 O S2
• 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: 12.9276 ± 0.0005 Å
• b: 24.1615 ± 0.001 Å
• c: 13.3586 ± 0.0005 Å
• α: 90°
• β: 116.226 ± 0.0004°
• γ: 90°
• Cell volume: 3743 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No