Information card for entry 1573139

Structure parameters

• Formula: C48 H53 Cl2 N3 Pd
• Calculated formula: C48 H53 Cl2 N3 Pd
• Title of publication: Dibenzobarrelene-derived Pd-NHCs: efficient precatalysts for the Suzuki–Miyaura polycondensations of dichloroarene monomers
• Authors of publication: Guo, Yuman; Wu, Hao; Zhang, Meng-Jiao; Liu, Feng-Shou
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 4962 - 4971
• a: 12.4935 ± 0.0001 Å
• b: 17.7126 ± 0.0001 Å
• c: 22.0093 ± 0.0002 Å
• α: 100.554 ± 0.001°
• β: 103.952 ± 0.001°
• γ: 96.61 ± 0.001°
• Cell volume: 4581.63 ± 0.07 ų
• Cell temperature: 292.98 ± 0.1 K
• Ambient diffraction temperature: 292.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No