Information card for entry 4032419

Structure parameters

• Formula: C64 H56 Cl5 N3 Pd
• Calculated formula: C64 H56 Cl5 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1cc(Cl)ccc1)=C1N(c2c(N1c1c(C(c3ccccc3)c3ccccc3)cc(cc1C(c1ccccc1)c1ccccc1)C)c1cccc3cccc2c13)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Flexible Steric Bulky Bis(Imino)acenaphthene (BIAN)-Supported N-Heterocyclic Carbene Palladium Precatalysts: Catalytic Application in Buchwald-Hartwig Amination in Air.
• Authors of publication: Lan, Xiao-Bing; Li, Yinwu; Li, Yan-Fang; Shen, Dong-Sheng; Ke, Zhuofeng; Liu, Feng-Shou
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 2914 - 2925
• a: 12.3613 ± 0.0002 Å
• b: 13.2672 ± 0.0002 Å
• c: 17.5612 ± 0.0003 Å
• α: 87.226 ± 0.001°
• β: 80.444 ± 0.001°
• γ: 73.165 ± 0.001°
• Cell volume: 2718.35 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1262
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No