Information card for entry 1550347

Structure parameters

• Formula: C16 H22 B2 N2 O3
• Calculated formula: C16 H22 B2 N2 O3
• Title of publication: Boron-based Stepwise Dioxygen Activation with 1,4,2,5-Diazadiborinine
• Authors of publication: Wang, Baolin; Kinjo, Rei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.0474 ± 0.0003 Å
• b: 10.652 ± 0.0004 Å
• c: 22.2574 ± 0.0009 Å
• α: 90°
• β: 90.2535 ± 0.0008°
• γ: 90°
• Cell volume: 1670.82 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No