Information card for entry 1532493

Structure parameters

• Formula: C30 H33 B2 Br N2 O2
• Calculated formula: C30 H33 B2 Br N2 O2
• SMILES: [B]12(c3ccccc3)CC([B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(CO1)(C)C)c1ccccc1)c1ccc(Br)cc1
• 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: 9.5066 ± 0.0006 Å
• b: 9.248 ± 0.0005 Å
• c: 30.632 ± 0.002 Å
• α: 90°
• β: 94.399 ± 0.003°
• γ: 90°
• Cell volume: 2685.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.1277
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No