Information card for entry 4132558

Structure parameters

• Formula: C40 H37 Cl2 Ir N4 S2
• Calculated formula: C40 H37 Cl2 Ir N4 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: 13.2791 ± 0.0008 Å
• b: 21.2737 ± 0.0013 Å
• c: 13.2932 ± 0.0013 Å
• α: 90°
• β: 102.215 ± 0.0006°
• γ: 90°
• Cell volume: 3670.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No