Information card for entry 4503904

Structure parameters

• Chemical name: Bis(2,5-di-p-tolyl-1,3,4-oxadiazolyl-C2,N)iridium(N,N'-diethyldithiocarbamate)
• Formula: C37 H36 Ir N5 O2 S2
• Calculated formula: C44 H43 Ir N10 O4 S2
• SMILES: [Ir]123([S]=C(S1)N(CC)CC)([n]1nc(oc1c1ccc(cc21)C)c1ccc(C)cc1)[n]1nc(oc1c1ccc(cc31)C)c1ccc(C)cc1.Cc1ccccc1
• Title of publication: Supramolecular Architectures, Photophysics, and Electroluminescence of 1,3,4-Oxadiazole-Based Iridium(III) Complexes: From μ-Dichloro Bridged Dimer to Mononuclear Complexes
• Authors of publication: Chen, Lianqing; Yang, Chuluo; Li, Ming; Qin, Jingui; Gao, Jia; You, Han; Ma, Dongge
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 39
• a: 13.2095 ± 0.0018 Å
• b: 16.274 ± 0.002 Å
• c: 19.153 ± 0.003 Å
• α: 96.262 ± 0.002°
• β: 99.371 ± 0.002°
• γ: 102.316 ± 0.002°
• Cell volume: 3924.5 ± 0.9 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No