Information card for entry 4066979

Structure parameters

• Formula: C38 H40 I2 N4 Pd
• Calculated formula: C38 H40 I2 N4 Pd
• SMILES: n1(C(C)C)c(c2ccccc2)[n+](c(c2ccccc2)c1[Pd](I)(I)c1c(c2ccccc2)n(C)c([n+]1C(C)C)c1ccccc1)C
• Title of publication: Abnormal N-Heterocyclic Carbene Promoted Suzuki−Miyaura Coupling Reaction: A Comparative Study
• Authors of publication: Xu, Xiangya; Xu, Baochang; Li, Yongxin; Hong, Soon Hyeok
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6343
• a: 9.649 ± 0.0005 Å
• b: 14.2995 ± 0.0007 Å
• c: 13.2073 ± 0.0006 Å
• α: 90°
• β: 103.428 ± 0.002°
• γ: 90°
• Cell volume: 1772.47 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No