Information card for entry 4032915

Structure parameters

• Formula: C50 H60 Cl3 N3 Pd
• Calculated formula: C50 H60 Cl3 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1cc(Cl)ccc1)=C1N(c2c(C(CC)CC)cccc2C(CC)CC)c2c(N1c1c(C(CC)CC)cccc1C(CC)CC)c1c3c(ccc1)cccc23
• Title of publication: Bulky Yet Flexible Pd-PEPPSI-IPent(An) for the Synthesis of Sterically Hindered Biaryls in Air.
• Authors of publication: Lu, Dong-Dong; He, Xu-Xian; Liu, Feng-Shou
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10898 - 10911
• a: 11.227 ± 0.0005 Å
• b: 11.7648 ± 0.0005 Å
• c: 19.8563 ± 0.0009 Å
• α: 103.634 ± 0.004°
• β: 90.221 ± 0.004°
• γ: 110.067 ± 0.004°
• Cell volume: 2383.7 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No