Information card for entry 4024659

Structure parameters

• Chemical name: 2-bromoacrylic acid-PBP Ni(II)
• Formula: C22 H15 Br N3 Ni O3.5
• Calculated formula: C22 H15 Br N3 Ni O3.5
• SMILES: [Ni]123N(c4c(C(=[N]1C=C(Br)C(=O)O3)c1ccccc1)cccc4)C(=O)c1[n]2cccc1.O
• Title of publication: Efficient Synthesis of α-Aryl-/Heteroaryl-Substituted β-Amino Acids via Ni(II) Complex through the Suzuki Coupling Reaction
• Authors of publication: Xiao Ding; Deju Ye; Fang Liu; Guanghui Deng; Guannan Liu; Xiaomin Luo; Hualiang Jiang; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5656 - 5659
• a: 7.8758 ± 0.0007 Å
• b: 19.0832 ± 0.0018 Å
• c: 26.114 ± 0.002 Å
• α: 90°
• β: 93.238 ± 0.002°
• γ: 90°
• Cell volume: 3918.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No