Information card for entry 7012405

Structure parameters

• Formula: C20 H22 B2 F8 N6 Pd
• Calculated formula: C20 H22 B2 F8 N6 Pd
• SMILES: [Pd]12([n]3c(cccc3CN3C=2N(C=C3)C)CN2C=1N(C=C2)C)[n]1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes
• Authors of publication: Miecznikowski, John R.; Gründemann, Stephan; Albrecht, Martin; Mégret, Claire; Clot, Eric; Faller, Jack W.; Eisenstein, Odile; Crabtree, Robert H.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 831
• a: 9.8872 ± 0.0005 Å
• b: 9.9387 ± 0.0005 Å
• c: 12.7418 ± 0.0006 Å
• α: 77.79 ± 0.003°
• β: 86.26 ± 0.003°
• γ: 85.324 ± 0.003°
• Cell volume: 1218.21 ± 0.11 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No