Information card for entry 4125605

Structure parameters

• Formula: C41 H66 B2 Co N3 O4
• Calculated formula: C41 H66 B2 Co N3 O4
• SMILES: CC1c2cccc3C(C)=[N](C4CCCCC4)[Co]4(C(=C(B5[O]4C(C(C)(C)O5)(C)C)B4OC(C(C)(C)O4)(C)C)CCCCCC)([N]=1C1CCCCC1)[n]23
• 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: 10.6307 ± 0.0004 Å
• b: 19.8075 ± 0.0007 Å
• c: 21.18 ± 0.0007 Å
• α: 90°
• β: 93.431 ± 0.001°
• γ: 90°
• Cell volume: 4451.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No