Information card for entry 7040177

Structure parameters

• Formula: C32 H32 F N2 O4 P Pd
• Calculated formula: C32 H32 F N2 O4 P Pd
• SMILES: c1cccc(c1)[P]1(c2ccccc2)CCN2C=CN(C2=[Pd]21[CH]1C(=O)OC(=O)[CH]2=1)Cc1ccc(cc1)F.C1CCCO1
• 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: 10.723 ± 0.002 Å
• b: 12.725 ± 0.003 Å
• c: 22.555 ± 0.005 Å
• α: 76.391 ± 0.006°
• β: 79.537 ± 0.006°
• γ: 86.496 ± 0.006°
• Cell volume: 2940.9 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No