Information card for entry 1506973

Structure parameters

• Formula: C36 H62 Cl2 F12 N8 P2 Pd
• Calculated formula: C36 H62 Cl2 F12 N8 P2 Pd
• SMILES: [Pd](Cl)(Cl)([n]1c(n(CCCC)cc1)c1n(cc[n+]1CCCC)CCCC)[n]1ccn(c1c1n(cc[n+]1CCCC)CCCC)CCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: An ionic liquid-coordinated palladium complex: a highly efficient and recyclable catalyst for the Heck reaction.
• Authors of publication: Xiao, Ji-Chang; Twamley, Brendan; Shreeve, Jean'ne M.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3845 - 3847
• a: 9.882 ± 0.002 Å
• b: 10.758 ± 0.002 Å
• c: 12.086 ± 0.002 Å
• α: 109.18 ± 0.03°
• β: 93.91 ± 0.03°
• γ: 106.21 ± 0.03°
• Cell volume: 1147 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No