Information card for entry 4033633

Structure parameters

• Formula: C42 H52 B2 Cl2 O6
• Calculated formula: C42 H52 B2 Cl2 O6
• Title of publication: Ni-Catalyzed α-Selective C-H Borylations of Naphthalene-Based Aromatic Compounds.
• Authors of publication: Kamei, Toshiyuki; Nishino, Soshi; Yagi, Akiko; Segawa, Yasutomo; Shimada, Toyoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14354 - 14359
• a: 16.1154 ± 0.0005 Å
• b: 12.2973 ± 0.0003 Å
• c: 21.8677 ± 0.0006 Å
• α: 90°
• β: 113.366 ± 0.004°
• γ: 90°
• Cell volume: 3978.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No