Information card for entry 7046431

Structure parameters

• Formula: C56.4 H47.4 Cl1.2 Ir N2 O3
• Calculated formula: C56.4 H47.4 Cl1.2 Ir N2 O3
• Title of publication: No aggregation-induced-emission but quenching of phosphorescence for an iridium complex with a 2,2-diphenylvinyl motif: a joint experimental and theoretical study.
• Authors of publication: Chen, Mengzhen; Lan, Ying; Zheng, Jiqing; Pan, Fangfang; Song, Xiangzhi; He, Lei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 24
• Pages of publication: 8023 - 8031
• a: 17.45 ± 0.004 Å
• b: 15.904 ± 0.003 Å
• c: 34.461 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9564 ± 3 ų
• Cell temperature: 153.15 ± 0.1 K
• Ambient diffraction temperature: 153.15 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No