Information card for entry 4079457

Structure parameters

• Formula: C40 H54 N3 O3 P Pd S
• Calculated formula: C40 H54 N3 O3 P Pd S
• SMILES: c12c(cccc1)[P]1(N(c3c(cccc3C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)[Pd](C)(OS2(=O)=O)[n]1c(cccc1C)C
• Title of publication: Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes
• Authors of publication: Wucher, Philipp; Roesle, Philipp; Falivene, Laura; Cavallo, Luigi; Caporaso, Lucia; Göttker-Schnetmann, Inigo; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8505
• a: 17.9943 ± 0.0008 Å
• b: 11.7637 ± 0.0004 Å
• c: 24.813 ± 0.0011 Å
• α: 90°
• β: 133.528 ± 0.002°
• γ: 90°
• Cell volume: 3808.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No