Information card for entry 4085915

Structure parameters

• Formula: C84 H77 Co2 N2 O6.5 Pd2
• Calculated formula: C84 H77 Co2 N2 O6.5 Pd2
• SMILES: [Co]1234567([c]89[cH]4[cH]3[cH]2[c]19C1=[N]([Pd]238[Pd]4([c]89[cH]%10[Co]%11%12%13%14%158([c]9(C8=[N]4[C@H](CO8)CC(C)C)[cH]%11[cH]%10%12)[C]4(=[C]%13([C]%14(=[C]%154c4ccccc4)c4ccccc4)c4ccccc4)c4ccccc4)([O]=C(C)O2)OC(C)=[O]3)[C@H](CO1)CC(C)C)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O
• Title of publication: Chirality Control in Planar Chiral Cobalt Oxazoline Palladacycles
• Authors of publication: Cassar, Doyle J.; Roghzai, Hemin; Villemin, Didier; Horton, Peter N.; Coles, Simon J.; Richards, Christopher J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2953
• a: 10.333 ± 0.009 Å
• b: 11.314 ± 0.006 Å
• c: 16.307 ± 0.013 Å
• α: 71.68 ± 0.05°
• β: 88.83 ± 0.04°
• γ: 76.54 ± 0.04°
• Cell volume: 1757 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No