Information card for entry 4102692

Structure parameters

• Formula: C58 H63 B N2 Ni O P2
• Calculated formula: C58 H63 B N2 Ni O P2
• SMILES: [Ni]([P](C1CCCCC1)(c1ccccc1)c1ccccc1)([P](C1CCCCC1)(c1ccccc1)c1ccccc1)(C#[N][B](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)C
• Title of publication: Nickel/Lewis Acid-Catalyzed Cyanoesterification and Cyanocarbamoylation of Alkynes
• Authors of publication: Yasuhiro Hirata; Akira Yada; Eiji Morita; Yoshiaki Nakao; Tamejiro Hiyama; Masato Ohashi; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10070 - 10077
• a: 10.5113 ± 0.0008 Å
• b: 18.911 ± 0.0019 Å
• c: 25.711 ± 0.002 Å
• α: 90°
• β: 92.062 ± 0.002°
• γ: 90°
• Cell volume: 5107.5 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No