Information card for entry 7051014

Structure parameters

• Formula: C32 H30 N2 O2 P2 Pd
• Calculated formula: C32 H30 N2 O2 P2 Pd
• SMILES: [Pd]12([P](C=C3OCCN13)(c1ccccc1)c1ccccc1)[P](C=C1OCCN21)(c1ccccc1)c1ccccc1
• Title of publication: A new class of anionic phosphinooxazoline ligands in palladium and ruthenium complexes: catalytic properties for the transfer hydrogenation of acetophenone
• Authors of publication: Pierre Braunstein; Frédéric Naud; Steven J. Rettig
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 32 - 39
• a: 17.293 ± 0.002 Å
• b: 9.7528 ± 0.0013 Å
• c: 17.6784 ± 0.0006 Å
• α: 90°
• β: 115.284 ± 0.0009°
• γ: 90°
• Cell volume: 2695.9 ± 0.5 ų
• Cell temperature: 180.2 K
• Ambient diffraction temperature: 180.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections: 1.365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No