Information card for entry 1532494

Structure parameters

• Formula: C32 H39 B2 N2 O2
• Calculated formula: C32 H39 B2 N2 O2
• 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: 8.8862 ± 0.0004 Å
• b: 21.985 ± 0.0011 Å
• c: 14.0495 ± 0.0007 Å
• α: 90°
• β: 96.2349 ± 0.0019°
• γ: 90°
• Cell volume: 2728.5 ± 0.2 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: 0.095
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No