Information card for entry 4132204

Structure parameters

• Formula: C36 H27.5 Cl2.5 Ir N5 O2 S2
• Calculated formula: C36 H27.5 Cl2.5 Ir N5 O2 S2
• Title of publication: Highly Luminescent Cyclometalated Iridium Complexes Generated by Nucleophilic Addition to Coordinated Isocyanides.
• Authors of publication: Na, Hanah; Teets, Thomas S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6353 - 6360
• a: 23.9379 ± 0.001 Å
• b: 11.9202 ± 0.0005 Å
• c: 15.6551 ± 0.0012 Å
• α: 90°
• β: 130.05°
• γ: 90°
• Cell volume: 3419.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No