Information card for entry 4321166

Structure parameters

• Common name: 4a
• Formula: C61 H70 B2 F8 O3 P4 Pd
• Calculated formula: C61 H70 B2 F8 O3 P4 Pd
• SMILES: [B](F)(F)(F)[F-].[C@H]12C(=C([C@@H]3[P@@]1(c1ccccc1)[Pd]1([P@]4([C@H]5[C@H](C[C@@H]4C(=C5C)C)[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[P]([C@H]2C3)(c1ccccc1)c1ccccc1)C)C.O=C(C)C.CC(=O)C.[B](F)(F)(F)[F-].O=C(C)C.[B](F)(F)(F)[F-].[C@@H]12C(=C([C@H]3[P@]1(c1ccccc1)[Pd]1([P@@]4([C@@H]5[C@@H](C[C@H]4C(=C5C)C)[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[P]([C@@H]2C3)(c1ccccc1)c1ccccc1)C)C.O=C(C)C.CC(=O)C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Cooperative Diastereoselectivity of Palladium- and Platinum-Promoted Intramolecular [4+2] Diels-Alder Cycloaddition Reactions of 3,4-Dimethyl-1-phenylphosphole
• Authors of publication: Kent D. Redwine; William L. Wilson; Donald G. Moses; Vincent J. Catalano; John H. Nelson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3392 - 3402
• a: 12.0801 ± 0.0009 Å
• b: 26.66 ± 0.002 Å
• c: 19.2852 ± 0.0012 Å
• α: 90°
• β: 95.341 ± 0.007°
• γ: 90°
• Cell volume: 6183.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.1958
• Weighted residual factors for significantly intense reflections: 0.1579
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No