Information card for entry 7151010

Structure parameters

• Formula: C55 H61 F6 N3 O P2 Pd
• Calculated formula: C55 H61 F6 N3 O P2 Pd
• SMILES: [Pd]12(c3ccc4ccccc4c3[C@@H](C)[N]1(C)C)[n]1c(C(C)C)nc3ccccc3c1c1c3ccccc3ccc1[P]2(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.[P](F)(F)(F)(F)(F)[F-].CCOCC
• Title of publication: Electronically varied quinazolinaps for asymmetric catalysis
• Authors of publication: Maxwell, Aoife C.; Franc, Celine; Pouchain, Laurent; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3848 - 3853
• a: 14.3877 ± 0.0007 Å
• b: 16.3592 ± 0.0007 Å
• c: 21.4727 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5054.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No