Information card for entry 7712303

Structure parameters

• Formula: C23 H27 Br3 N4 Pd
• Calculated formula: C23 H27 Br3 N4 Pd
• SMILES: [Pd](Br)(Br)([n]1c(Br)n(cc1)Cc1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C
• Title of publication: Versatile halogenation <i>via</i> a C_NHC^C_sp3 palladacycle intermediate.
• Authors of publication: Teng, Qiaoqiao; Liu, Ziwei; Song, Haobin; Liu, Jiayu; Zhao, Yaru; Jiang, Weihua; Huynh, Han Vinh; Meng, Qi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2223 - 2226
• a: 10.6138 ± 0.0006 Å
• b: 13.7132 ± 0.0009 Å
• c: 17.3306 ± 0.0011 Å
• α: 90°
• β: 97.572 ± 0.002°
• γ: 90°
• Cell volume: 2500.5 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1408
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No