Information card for entry 4082865

Structure parameters

• Formula: C36 H45 Cl2 N3 O Pd
• Calculated formula: C36 H45 Cl2 N3 O Pd
• SMILES: [Pd](Cl)(Cl)([N]1CCOC=1c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: N-Heterocyclic Carbene‒Palladium(II)‒4,5-Dihydrooxazole Complexes: Synthesis and Catalytic Activity toward Amination of Aryl Chlorides
• Authors of publication: Huang, Pei; Wang, Yi-Xiang; Yu, Hong-Fei; Lu, Jian-Mei
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1587
• a: 13.0204 ± 0.0008 Å
• b: 14.963 ± 0.0009 Å
• c: 21.2517 ± 0.001 Å
• α: 90°
• β: 119.971 ± 0.003°
• γ: 90°
• Cell volume: 3586.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No