Information card for entry 7106924

Structure parameters

• Formula: C44 H52 B2 F8 N2 P2 Pd
• Calculated formula: C44 H52 B2 F8 N2 P2 Pd
• SMILES: [Pd]1([P](c2c3CCc4c([P]1(C1CCCCC1)C1CCCCC1)cc(CCc(c2)cc3)cc4)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Coupling of ortho-substituted aryl chlorides with bulky amides
• Authors of publication: Florian C. Falk; Roland Frohlich; Jan Paradies
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11095
• a: 11.5738 ± 0.0002 Å
• b: 11.8493 ± 0.0002 Å
• c: 17.8777 ± 0.0003 Å
• α: 71.202 ± 0.001°
• β: 73.601 ± 0.001°
• γ: 74.227 ± 0.001°
• Cell volume: 2181.98 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No