Information card for entry 4082703

Structure parameters

• Formula: C19 H22 Br2 N2 Pd S
• Calculated formula: C19 H22 Br2 N2 Pd S
• SMILES: [Pd]1(Br)(Br)[S](CCN2C=1N(c1c2cccc1)Cc1ccccc1)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: 8.8914 ± 0.0015 Å
• b: 14.057 ± 0.002 Å
• c: 16.137 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No