Information card for entry 4124609

Structure parameters

• Formula: C36 H50 B N3
• Calculated formula: C36 H50 B N3
• SMILES: B1(C2N(C34CC5CC(C3)CC(C4)C5)CCN=2=C(N1c1c(C)cc(C)cc1C)C(C)(C)C)c1c(C)cc(C)cc1C
• Title of publication: Isolation and Reactivity of 1,4,2-Diazaborole.
• Authors of publication: Su, Bochao; Li, Yongxin; Ganguly, Rakesh; Lim, Jenny; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 35
• Pages of publication: 11274 - 11277
• a: 27.818 ± 0.004 Å
• b: 15.0843 ± 0.0018 Å
• c: 17.152 ± 0.002 Å
• α: 90°
• β: 120.03 ± 0.004°
• γ: 90°
• Cell volume: 6231.1 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No