Information card for entry 1550348

Structure parameters

• Formula: C38 H56 B2 N6 O2
• Calculated formula: C38 H56 B2 N6 O2
• SMILES: [B@@]1(c2ccccc2)(c2[n]([B@@](c3[n]1ccn3C)(c1ccccc1)ON1C(C)(C)CCCC1(C)C)ccn2C)ON1C(C)(C)CCCC1(C)C.[B@]1(c2ccccc2)(c2[n]([B@](c3[n]1ccn3C)(c1ccccc1)ON1C(C)(C)CCCC1(C)C)ccn2C)ON1C(C)(C)CCCC1(C)C
• 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: 8.1816 ± 0.0005 Å
• b: 26.3954 ± 0.0016 Å
• c: 17.138 ± 0.0011 Å
• α: 90°
• β: 99.443 ± 0.004°
• γ: 90°
• Cell volume: 3650.9 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.1066
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No