Information card for entry 7157566

Structure parameters

• Formula: C44 H46 Cl Fe2 N2 O2 P Pd2
• Calculated formula: C44 H46 Cl Fe2 N2 O2 P Pd2
• SMILES: [Cl]1[Pd]2([c]34[Fe]56789%10%11([c]3([cH]5[cH]6[cH]47)C3=[N]2[C@H](CO3)C(C)C)[cH]2[cH]8[cH]9[cH]%10[cH]%112)[P]([Pd]21[c]13[Fe]456789%10([c]1([cH]4[cH]5[cH]36)C1=[N]2[C@H](CO1)C(C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1
• Title of publication: Planar chiral palladacycle precatalysts for asymmetric synthesis.
• Authors of publication: Arthurs, Ross A.; Hughes, David L.; Richards, Christopher J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5466 - 5472
• a: 12.1801 ± 0.00012 Å
• b: 12.77485 ± 0.0001 Å
• c: 25.8213 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4017.77 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.015
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No