Information card for entry 4321168

Structure parameters

• Common name: 5b
• Formula: C41 H46 B2 F8 N2 O P2 Pt
• Calculated formula: C41 H46 B2 F8 N2 O P2 Pt
• SMILES: [Pt]12([P@]3([C@H]4[C@H](C[C@@H]3C(=C4C)C)c3[n]1cccc3)c1ccccc1)[P@]1([C@H]3[C@H](C[C@@H]1C(=C3C)C)c1[n]2cccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CC(=O)C.[Pt]12([P@@]3([C@@H]4[C@@H](C[C@H]3C(=C4C)C)c3[n]1cccc3)c1ccccc1)[P@@]1([C@@H]3[C@@H](C[C@H]1C(=C3C)C)c1[n]2cccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CC(=O)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: 10.5377 ± 0.0008 Å
• b: 12.055 ± 0.002 Å
• c: 18.4919 ± 0.0017 Å
• α: 103.653 ± 0.011°
• β: 97.355 ± 0.007°
• γ: 109.097 ± 0.011°
• Cell volume: 2102.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No