Information card for entry 7030096

Structure parameters

• Formula: C28 H23 Br2 Cl2 Ir N2 O2
• Calculated formula: C28 H23 Br2 Cl2 Ir N2 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1ccccc1c1c2cc(Br)cc1)[n]1ccccc1c1c3cc(Br)cc1.ClCCl
• Title of publication: Cyclometalated Pd(ii) and Ir(iii) 2-(4-bromophenyl)pyridine complexes with N-heterocyclic carbenes (NHCs) and acetylacetonate (acac): synthesis, structures, luminescent properties and application in one-pot oxidation/Suzuki coupling of aryl chlorides containing hydroxymethyl.
• Authors of publication: Xu, Chen; Li, Hong-Mei; Xiao, Zhi-Qiang; Wang, Zhi-Qiang; Tang, Si-Fu; Ji, Bao-Ming; Hao, Xin-Qi; Song, Mao-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10235 - 10247
• a: 11.48 ± 0.003 Å
• b: 16.018 ± 0.004 Å
• c: 16.194 ± 0.004 Å
• α: 90°
• β: 105.11 ± 0.003°
• γ: 90°
• Cell volume: 2874.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No