Information card for entry 4517962

Structure parameters

• Formula: C25 H31 Br2 N3 Pd
• Calculated formula: C25 H31 Br2 N3 Pd
• Title of publication: Soft Heteroleptic N-Heterocyclic Carbene Palladium(II) Species for Efficient Catalytic Routes to Alkynones via Carbonylative Sonogashira Coupling
• Authors of publication: Mansour, Waseem; Suleiman, Rami; Fettouhi, Mohammed; El Ali, Bassam
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 14.7578 ± 0.0005 Å
• b: 13.4002 ± 0.0005 Å
• c: 25.2603 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4995.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0748
• 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