Information card for entry 7030093

Structure parameters

• Formula: C32 H31 Br Cl N3 Pd
• Calculated formula: C32 H31 Br Cl N3 Pd
• SMILES: [Pd]1(c2c(c3[n]1cccc3)ccc(Br)c2)(Cl)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C
• 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: 18.7297 ± 0.0003 Å
• b: 11.47367 ± 0.00016 Å
• c: 27.2057 ± 0.0003 Å
• α: 90°
• β: 92.139 ± 0.0012°
• γ: 90°
• Cell volume: 5842.39 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No