Information card for entry 4082708

Structure parameters

• Formula: C29 H42 Br2 N4 Pd S
• Calculated formula: C29 H42 Br2 N4 Pd S
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1CCSC(C)C)CC(C)C)=C1N(c2ccccc2N1C(C)C)C(C)C
• Title of publication: Benzimidazolin-2-ylidene Complexes of Palladium(II) Featuring a Thioether Moiety: Synthesis, Characterization, Molecular Dynamics, and Catalytic Activities
• Authors of publication: Bernhammer, Jan C.; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1266
• a: 9.026 ± 0.007 Å
• b: 9.594 ± 0.008 Å
• c: 19.802 ± 0.017 Å
• α: 89.396 ± 0.018°
• β: 78.969 ± 0.019°
• γ: 70.357 ± 0.018°
• Cell volume: 1582 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No