Information card for entry 1508197

Structure parameters

• Formula: C62 H50 N O2 P
• Calculated formula: C62 H50 N O2 P
• SMILES: C(c1c(cccc1)P(c1ccccc1)c1ccccc1)[N+](C)(C)C.c1(c(c(cc2ccccc12)c1cc2ccccc2cc1)O)c1c(c(cc2ccccc12)c1cc2ccccc2cc1)[O-]
• Title of publication: Ion-paired chiral ligands for asymmetric palladium catalysis.
• Authors of publication: Ohmatsu, Kohsuke; Ito, Mitsunori; Kunieda, Tomoatsu; Ooi, Takashi
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 473 - 477
• a: 10.736 ± 0.002 Å
• b: 13.918 ± 0.003 Å
• c: 17.475 ± 0.003 Å
• α: 67.825 ± 0.004°
• β: 89.276 ± 0.004°
• γ: 73.543 ± 0.004°
• Cell volume: 2305.9 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0887
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No