Information card for entry 7030097

Structure parameters

• Formula: C26 H21 Fe N O
• Calculated formula: C26 H21 Fe N O
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1ccc2cc(ccc2n1)c1ccccc1OC
• 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: 30.583 ± 0.019 Å
• b: 6.321 ± 0.004 Å
• c: 10.333 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1998 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No