Information card for entry 4083013

Structure parameters

• Formula: C62 H69 Br4 Cl6 N3 O P4 Pd2
• Calculated formula: C62 H67 Br4 Cl6 N3 O P4 Pd2
• SMILES: [Pd]1(Br)([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C(=[Pd]2(Br)[P](CCC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)N(N1C)C)C.[Br-].[Br-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.O
• Title of publication: Dinuclear Triazole-Derived Janus-Type N-Heterocyclic Carbene Complexes of Palladium: Syntheses, Isomerizations, and Catalytic Studies toward Direct C5-Arylation of Imidazoles
• Authors of publication: Guo, Shuai; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2004
• a: 16.028 ± 0.0013 Å
• b: 14.1822 ± 0.0012 Å
• c: 30.13 ± 0.003 Å
• α: 90°
• β: 91.669 ± 0.002°
• γ: 90°
• Cell volume: 6846 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No