Information card for entry 7114259

Structure parameters

• Formula: C14 H16 B F4 N5 Pd
• Calculated formula: C14 H16 B F4 N5 Pd
• SMILES: [Pd]12(=C3N(C=CN3C)c3[n]1c(N1C=2N(C)C=C1)ccc3)C.[B](F)(F)(F)[F-]
• Title of publication: Experimental and computational study of a reductive elimination mechanism in a methyl???Pd(ii)???CNC carbene complex
• Authors of publication: Nielsen, David J.; Magill, Alison M.; Yates, Brian F.; Cavell, Kingsley J.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 21
• Pages of publication: 2500
• a: 7.5226 ± 0.0006 Å
• b: 20.093 ± 0.002 Å
• c: 11.0576 ± 0.0009 Å
• α: 90°
• β: 104.141 ± 0.002°
• γ: 90°
• Cell volume: 1620.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections: 1.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No