Information card for entry 4069261

Structure parameters

• Formula: C33 H31 B2 F8 N4 P Pd
• Calculated formula: C33 H31 B2 F8 N4 P Pd
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12N(C=CN1Cc1ccccc1[P](c1ccccc1)(c1ccccc1)[Pd]=2([n]1ccccc1)[n]1ccccc1)C
• Title of publication: Direct Arylation Mediated by Palladium Complexes with Rigid Phosphine-Functionalized N-Heterocyclic Carbenes
• Authors of publication: Ho, Chien-Chang; Chatterjee, Sandipan; Wu, Tzu-Liang; Chan, Kai-Ting; Chang, Yu-Wei; Hsiao, Tsun-Hung; Lee, Hon Man
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2837
• a: 19.9738 ± 0.0006 Å
• b: 11.0019 ± 0.0003 Å
• c: 15.4627 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397.92 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No