Information card for entry 4321163

Structure parameters

• Common name: 2a
• Formula: C34 H44 B2 F8 N2 O2 P2 Pd
• Calculated formula: C34 H44 B2 F8 N2 O2 P2 Pd
• SMILES: [B](F)(F)(F)[F-].[C@H]12[C@@H]3C[C@H](C(=C1C)C)[P@@]2(c1ccccc1)[Pd]1([O]=C3N(C)C)[O]=C([C@@H]2[C@H]3C(=C([C@@H](C2)[P@@]13c1ccccc1)C)C)N(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[C@@H]12[C@H]3C[C@@H](C(=C1C)C)[P@]2(c1ccccc1)[Pd]1([O]=C3N(C)C)[O]=C([C@H]2[C@@H]3C(=C([C@H](C2)[P@]13c1ccccc1)C)C)N(C)C.[B](F)(F)(F)[F-]
• 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: 17.973 ± 0.0011 Å
• b: 10.6282 ± 0.0007 Å
• c: 19.7413 ± 0.0015 Å
• α: 90°
• β: 97.789 ± 0.005°
• γ: 90°
• Cell volume: 3736.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.1122
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No