Information card for entry 4035302

Structure parameters

• Formula: C91 H105 N4 O4 Pd2
• Calculated formula: C91 H105 N4 O4 Pd2
• Title of publication: Halo-Bridged Abnormal NHC Palladium(II) Dimer for Catalytic Dehydrogenative Cross-Coupling Reactions of Heteroarenes.
• Authors of publication: P, Sreejyothi; Sau, Samaresh Chandra; Vardhanapu, Pavan K.; Mandal, Swadhin K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9403 - 9411
• a: 15.9861 ± 0.0005 Å
• b: 22.1765 ± 0.0007 Å
• c: 22.9883 ± 0.0008 Å
• α: 90°
• β: 98.546 ± 0.003°
• γ: 90°
• Cell volume: 8059.2 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1605
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No