Information card for entry 7039693

Structure parameters

• Formula: C45 H43 Ir N2 O2
• Calculated formula: C45 H43 Ir N2 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1ccc(cc1c1c2cccc1)c1c(cc(cc1C)C)C)[n]1ccc(cc1c1c3cccc1)c1c(cc(cc1C)C)C
• Title of publication: The use of organolithium reagents for the synthesis of 4-aryl-2-phenylpyridines and their corresponding iridium(iii) complexes.
• Authors of publication: Davidson, Ross; Hsu, Yu-Ting; Batchelor, Thomas; Yufit, Dmitry; Beeby, Andrew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11496 - 11507
• a: 12.5811 ± 0.0008 Å
• b: 13.1174 ± 0.0008 Å
• c: 13.6793 ± 0.0009 Å
• α: 112.105 ± 0.002°
• β: 116.526 ± 0.001°
• γ: 90.323 ± 0.002°
• Cell volume: 1829.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No