Information card for entry 4082711

Structure parameters

• Formula: C39 H46 Br2 N4 Pd S
• Calculated formula: C39 H46 Br2 N4 Pd S
• SMILES: S(CCCN1C(=[Pd](Br)(Br)=C2N(c3ccccc3N2C(C)C)C(C)C)N(c2ccccc12)C(c1ccccc1)c1ccccc1)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: 9.4352 ± 0.0007 Å
• b: 20.7414 ± 0.0016 Å
• c: 19.2349 ± 0.0014 Å
• α: 90°
• β: 94.539 ± 0.002°
• γ: 90°
• Cell volume: 3752.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No