Information card for entry 1571195

Structure parameters

• Formula: C38 H63 B Co2 N O3 P
• Calculated formula: C38 H63 B Co2 N O3 P
• SMILES: [Co]123456([Co]789%10([c]%11([c]7([c]8([c]9([c]%10%11C)C)C)C)C)([H]5)[H]6)([P](C(C)C)(C(C)C)Cc5nc(OB6OC(C(O6)(C)C)(C)C)ccc5)[c]5([c]1([c]4([c]2([c]35C)C)C)C)C
• Title of publication: Cobalt-catalyzed double hydroboration of pyridines
• Authors of publication: Höeg, Finn; Luxenberger, Lea; Fedulin, Andrey; Jacobi von Wangelin, Axel
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 5201 - 5210
• a: 16.4812 ± 0.0005 Å
• b: 8.4448 ± 0.0002 Å
• c: 28.0381 ± 0.0008 Å
• α: 90°
• β: 103.883 ± 0.003°
• γ: 90°
• Cell volume: 3788.36 ± 0.19 ų
• Cell temperature: 99.92 ± 0.18 K
• Ambient diffraction temperature: 99.92 ± 0.18 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: 0.0583
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No