Information card for entry 4123599

Structure parameters

• Formula: C22 H34 Co N3
• Calculated formula: C22 H34 Co N3
• SMILES: [Co]12([N](=C(c3[n]1c(C(=[N]2C1CCCCC1)C)ccc3)C)C1CCCCC1)C
• Title of publication: Cobalt catalyzed z-selective hydroboration of terminal alkynes and elucidation of the origin of selectivity.
• Authors of publication: Obligacion, Jennifer V.; Neely, Jamie M.; Yazdani, Aliza N.; Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 5855 - 5858
• a: 12.5048 ± 0.0002 Å
• b: 10.2076 ± 0.0002 Å
• c: 16.5702 ± 0.0003 Å
• α: 90°
• β: 105.106 ± 0.001°
• γ: 90°
• Cell volume: 2042 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No