Information card for entry 1532490

Structure parameters

• Formula: C27 H30 B2 D3 N2 O2
• Calculated formula: C27 H30 B2 D3 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: 6.2435 ± 0.0005 Å
• b: 13.8921 ± 0.0009 Å
• c: 14.2338 ± 0.001 Å
• α: 100.533 ± 0.004°
• β: 92.139 ± 0.005°
• γ: 100.164 ± 0.005°
• Cell volume: 1191.63 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1799
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No