Information card for entry 4026518

Structure parameters

• Formula: C29 H21 N3 Ni O3
• Calculated formula: C29 H21 N3 Ni O3
• SMILES: [Ni]123[N](C=C(C(=O)O3)Cc3ccccc3)=C(c3ccccc3N1C(=O)c1[n]2cccc1)c1ccccc1
• Title of publication: Preparation of α-Alkyl-β-Amino Acids via β-Alanine Ni(II) Complex
• Authors of publication: Daizong Lin; Li Lv; Jiang Wang; Xiao Ding; Hualiang Jiang; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6649 - 6656
• a: 8.8486 ± 0.0013 Å
• b: 9.5964 ± 0.0014 Å
• c: 27.377 ± 0.004 Å
• α: 90°
• β: 96.322 ± 0.002°
• γ: 90°
• Cell volume: 2310.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No