Information card for entry 7033188

Structure parameters

• Chemical name: Irpq2acac
• Formula: C37 H30 Ir N3 O2
• Calculated formula: C37 H30 Ir N3 O2
• SMILES: [Ir]123([O]=C(C=C(O1)C)C)([n]1c4ccccc4ccc1c1c2cccc1)[n]1c2ccccc2ccc1c1c3cccc1.N#CC
• Title of publication: Highly efficient electrochemiluminescence from iridium(III) complexes with 2-phenylquinoline ligand.
• Authors of publication: Zhou, Yuyang; Li, Wanfei; Yu, Linpo; Liu, Yang; Wang, Xiaomei; Zhou, Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1858 - 1865
• a: 9.6878 ± 0.0004 Å
• b: 17.3589 ± 0.0007 Å
• c: 17.8512 ± 0.0008 Å
• α: 90°
• β: 101.515 ± 0.0011°
• γ: 90°
• Cell volume: 2941.6 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No