Information card for entry 4346571

Structure parameters

• Formula: C48 H44 Cl F3 N6 O3 Pd S
• Calculated formula: C48 H44 Cl F3 N6 O3 Pd S
• Title of publication: Polyannulated Bis(N-heterocyclic carbene)palladium Pincer Complexes for Electrocatalytic CO2 Reduction.
• Authors of publication: Therrien, Jeffrey A.; Wolf, Michael O.; Patrick, Brian O.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11721 - 11732
• a: 27.8478 ± 0.0013 Å
• b: 9.861 ± 0.0005 Å
• c: 20.2588 ± 0.001 Å
• α: 90°
• β: 130.012 ± 0.0016°
• γ: 90°
• Cell volume: 4260.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No