Information card for entry 7040181

Structure parameters

• Formula: C29 H25 Cl6 N2 O3 P Pd
• Calculated formula: C29 H25 Cl6 N2 O3 P Pd
• SMILES: [Pd]12([P](c3ccccc3CN3C=1N(C=C3)C)(c1ccccc1)c1ccccc1)[CH]1C(=O)OC(=O)[CH]2=1.C(Cl)(Cl)Cl.ClC(Cl)Cl
• Title of publication: Well-defined palladium(0) complexes bearing N-heterocyclic carbene and phosphine moieties: efficient catalytic applications in the Mizoroki-Heck reaction and direct C-H functionalization.
• Authors of publication: Lee, Jhen-Yi; Shen, Jiun-Shian; Tzeng, Ru-Jiun; Lu, I-Chen; Lii, Jenn-Huei; Hu, Ching-Han; Lee, Hon Man
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10375 - 10388
• a: 10.4095 ± 0.0018 Å
• b: 14.834 ± 0.003 Å
• c: 22.083 ± 0.004 Å
• α: 87.766 ± 0.012°
• β: 88.76 ± 0.011°
• γ: 76.094 ± 0.011°
• Cell volume: 3307.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No