Information card for entry 7102244

Structure parameters

• Formula: C63 H49 B F24 N2 O Pd
• Calculated formula: C63 H49 B F24 N2 O Pd
• SMILES: [Pd]123([N](=C(C(=[N]1c1c(C)cccc1C)C)C)c1c(C)cccc1C)[CH]1=[C]2(C=CC(=C1)C)C3CC(=O)C.[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Stereocontrol mechanism in CO/p-methylstyrene copolymerisation catalysed by aryl-alpha-diimine Pd(II) complexes.
• Authors of publication: Carfagna, Carla; Gatti, Giuseppe; Mosca, Luca; Passeri, Alessandra; Paoli, Paola; Guerri, Annalisa
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 4540 - 4542
• a: 15.903 ± 0.003 Å
• b: 17.905 ± 0.004 Å
• c: 23.331 ± 0.004 Å
• α: 104.038 ± 0.015°
• β: 91.163 ± 0.013°
• γ: 100.135 ± 0.015°
• Cell volume: 6330.5 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5414 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No