Information card for entry 4069257

Structure parameters

• Formula: C23 H21 I2 N2 P Pd
• Calculated formula: C23 H21 I2 N2 P Pd
• SMILES: C12N(C=CN1C)Cc1ccccc1[P](c1ccccc1)(c1ccccc1)[Pd]=2(I)I
• 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: 10.7155 ± 0.0006 Å
• b: 13.1275 ± 0.0007 Å
• c: 16.9624 ± 0.0009 Å
• α: 90°
• β: 97.87 ± 0.001°
• γ: 90°
• Cell volume: 2363.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0435
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No