Information card for entry 4125602

Structure parameters

• Formula: C18 H31 B2 N O4
• Calculated formula: C18 H31 B2 N O4
• SMILES: C(=CCCCC#N)(B1OC(C(C)(C)O1)(C)C)B1OC(C(C)(C)O1)(C)C
• Title of publication: Cobalt-Catalyzed 1,1-Diboration of Terminal Alkynes: Scope, Mechanism, and Synthetic Applications.
• Authors of publication: Krautwald, Simon; Bezdek, Máté J; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.1989 ± 0.0004 Å
• b: 13.6873 ± 0.0007 Å
• c: 20.8737 ± 0.0011 Å
• α: 90°
• β: 99.784 ± 0.001°
• γ: 90°
• Cell volume: 2026.84 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No