Information card for entry 4101362

Structure parameters

• Formula: C46 H41 Cl2 N2 P Pd S
• Calculated formula: C46 H41 Cl2 N2 P Pd S
• SMILES: [Pd]123[S]4C5=C(c6n2c(C(C2[P]1(C(=C1C=2CCC1)C(c1n3c(C(=C4C=C5)c2ccccc2)cc1)(C)C)c1ccccc1)(C)C)cc6)c1ccccc1.ClCCl
• Title of publication: Phosphorus-containing hybrid calixphyrins: promising mixed-donor ligands for visible and efficient palladium catalysts.
• Authors of publication: Matano, Yoshihiro; Miyajima, Tooru; Nakabuchi, Takashi; Imahori, Hiroshi; Ochi, Noriaki; Sakaki, Shigeyoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 36
• Pages of publication: 11760 - 11761
• a: 22.055 ± 0.005 Å
• b: 12.648 ± 0.003 Å
• c: 27.807 ± 0.007 Å
• α: 90°
• β: 98.3576 ± 0.0011°
• γ: 90°
• Cell volume: 7674 ± 3 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No