Information card for entry 1550346

Structure parameters

• Formula: C42 H44 B4 Cl2 N8 O2
• Calculated formula: C42 H44 B4 Cl2 N8 O2
• SMILES: [B@@]12(c3ccccc3)c3[n]([B@](c4[n]1ccn4C)(c1ccccc1)O[B@]1(c4ccccc4)c4[n]([B@](c5[n]1ccn5C)(c1ccccc1)O2)ccn4C)ccn3C.ClCCCl.[B@]12(c3ccccc3)c3[n]([B@@](c4[n]1ccn4C)(c1ccccc1)O[B@@]1(c4ccccc4)c4[n]([B@@](c5[n]1ccn5C)(c1ccccc1)O2)ccn4C)ccn3C.ClCCCl
• 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: 11.1827 ± 0.0002 Å
• b: 13.5841 ± 0.0002 Å
• c: 13.7474 ± 0.0002 Å
• α: 83.0226 ± 0.0011°
• β: 81.9334 ± 0.001°
• γ: 86.2235 ± 0.0011°
• Cell volume: 2049.82 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No