Information card for entry 4325232

Structure parameters

• Formula: C37 H37 Ir N3 O3 P S
• Calculated formula: C37 H37 Ir N3 O3 P S
• SMILES: [Ir]123([P](Oc4c2cccc4)(Oc2c3cccc2)Oc2ccccc2)([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)N=C=S
• Title of publication: Emissive Iridium(III) Diimine Complexes Formed by Double Cyclometalation of Coordinated Triphenylphosphite
• Authors of publication: Yao-Yuan Chang; Jui-Yi Hung; Yun Chi; Jong-Pyng Chyn; Min-Wen Chung; Chia-Li Lin; Pi-Tai Chou; Gene-Hsiang Lee; Chih-Hao Chang; Wei-Chieh Lin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5075 - 5084
• a: 17.9687 ± 0.0008 Å
• b: 17.0664 ± 0.0008 Å
• c: 21.9546 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6732.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No