Information card for entry 4067063

Structure parameters

• Formula: C32 H30 Br2 N4 Pd2 S2
• Calculated formula: C32 H30 Br2 N4 Pd2 S2
• SMILES: [Pd]12([S](CCN3C=1N(c1ccccc31)Cc1ccccc1)[Pd]3(Br)[S]2CCN1C=3N(c2c1cccc2)Cc1ccccc1)Br
• Title of publication: Dinuclear and Tetranuclear Palladium(II) Complexes of a Thiolato-Functionalized, Benzannulated N-Heterocyclic Carbene Ligand and Their Activities toward Suzuki−Miyaura Coupling
• Authors of publication: Yuan, Dan; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6020
• a: 9.6224 ± 0.0003 Å
• b: 15.5833 ± 0.0005 Å
• c: 21.3048 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3194.63 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No