Information card for entry 7712304

Structure parameters

• Formula: C27 H33 Br N4 O2 Pd
• Calculated formula: C27 H33 Br N4 O2 Pd
• SMILES: [Pd]1(Br)(=C2N(c3c(N2C(C)C)cccc3)C(C)C)C(C(=O)OC)CN2C=1N(C=C2)Cc1ccccc1
• 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: 16.1679 ± 0.0006 Å
• b: 9.3786 ± 0.0003 Å
• c: 35.7626 ± 0.0015 Å
• α: 90°
• β: 96.107 ± 0.001°
• γ: 90°
• Cell volume: 5392 ± 0.3 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0886
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No