Information card for entry 4035329

Structure parameters

• Formula: C50 H61 Cl2 N3 Pd
• Calculated formula: C50 H61 Cl2 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(c2c(N1c1c(cccc1C(CC)CC)C(CC)CC)c1c3c2cccc3ccc1)c1c(cccc1C(CC)CC)C(CC)CC
• Title of publication: Pd-PEPPSI-IPent^An Promoted Deactivated Amination of Aryl Chlorides with Amines under Aerobic Conditions.
• Authors of publication: Huang, Fei-Dong; Xu, Chang; Lu, Dong-Dong; Shen, Dong-Sheng; Li, Tian; Liu, Feng-Shou
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9144 - 9155
• a: 10.9887 ± 0.0004 Å
• b: 21.4189 ± 0.001 Å
• c: 19.5842 ± 0.0008 Å
• α: 90°
• β: 104.087 ± 0.004°
• γ: 90°
• Cell volume: 4470.8 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No