Information card for entry 7040182

Structure parameters

• Formula: C27 H35 N2 O3 P Pd
• Calculated formula: C27 H35 N2 O3 P Pd
• SMILES: [Pd]12([P](c3ccccc3CN3C=1N(C=C3)C)(C1CCCCC1)C1CCCCC1)[CH]1=[CH]2C(=O)OC1=O
• 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: 9.2416 ± 0.0016 Å
• b: 9.8555 ± 0.0018 Å
• c: 14.849 ± 0.003 Å
• α: 79.479 ± 0.014°
• β: 82.978 ± 0.013°
• γ: 86.719 ± 0.013°
• Cell volume: 1318.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No