Information card for entry 1532491

Structure parameters

• Formula: C30 H34 B2 N2 O2
• Calculated formula: C30 H34 B2 N2 O2
• SMILES: [B]12(C(C[B](c3ccccc3)([N]3=C1OCC3(C)C)[N]1=C2OCC1(C)C)c1ccccc1)c1ccccc1
• Title of publication: Reversible [4 + 2] cycloaddition reaction of 1,3,2,5-diazadiborinine with ethylene
• Authors of publication: Wu, Di; Ganguly, Rakesh; Li, Yongxin; Hoo, Sin Ni; Hirao, Hajime; Kinjo, Rei
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7150
• a: 12.0335 ± 0.0018 Å
• b: 13.357 ± 0.002 Å
• c: 17.045 ± 0.003 Å
• α: 73.663 ± 0.004°
• β: 81.968 ± 0.004°
• γ: 79.686 ± 0.004°
• Cell volume: 2575 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No