Information card for entry 7025974

Structure parameters

• Formula: C25 H45 B F8 N2 P2 Pd
• Calculated formula: C25 H45 B F8 N2 P2 Pd
• SMILES: c1(c(c(F)nc(c1F)F)F)[Pd]([N]#CC)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Isolation and reactivity of palladium hydrido complexes: intermediates in the hydrodefluorination of pentafluoropyridine.
• Authors of publication: Breyer, David; Braun, Thomas; Penner, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 32
• Pages of publication: 7513 - 7520
• a: 10.3812 ± 0.0004 Å
• b: 8.1047 ± 0.0002 Å
• c: 37.4697 ± 0.0016 Å
• α: 90°
• β: 97.56 ± 0.003°
• γ: 90°
• Cell volume: 3125.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No