Information card for entry 7005848

Structure parameters

• Formula: C38 H73 B F4 N2 O P2 Pd
• Calculated formula: C38 H73 B F4 N2 O P2 Pd
• SMILES: [Pd]1(C)([P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1)=C1N(C)C(C)=C(C)N1C.[B](F)(F)(F)[F-].CCOCC
• Title of publication: Synthesis of N-heterocyclic carbene palladium(II) bis-phosphine complexes and their decomposition in the presence of aryl halides.
• Authors of publication: Magill, Alison M.; Yates, Brian F.; Cavell, Kingsley J.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 31
• Pages of publication: 3398 - 3406
• a: 11.7468 ± 0.0007 Å
• b: 12.3711 ± 0.0008 Å
• c: 28.598 ± 0.002 Å
• α: 90°
• β: 94.917 ± 0.001°
• γ: 90°
• Cell volume: 4140.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.076
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No