Information card for entry 1556866

Structure parameters

• Formula: C36 H50 B2
• Calculated formula: C36 H50 B2
• SMILES: c1ccc(B2[C@@]3([C@]4(B(C(=C([C@@]4(CC)[C@@]2(CC)C(CC)=C3CC)CC)CC)c2ccccc2)CC)CC)cc1.c1ccc(B2[C@]3([C@@]4(B(C(=C([C@]4(CC)[C@]2(CC)C(CC)=C3CC)CC)CC)c2ccccc2)CC)CC)cc1
• Title of publication: Dimeric boroles: effective sources of monomeric boroles for heterocycle synthesis.
• Authors of publication: Su, Xiaojun; Baker, J. J.; Martin, Caleb D.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 126 - 131
• a: 9.035 ± 0.0004 Å
• b: 12.0924 ± 0.0006 Å
• c: 14.7514 ± 0.0007 Å
• α: 92.899 ± 0.002°
• β: 103.022 ± 0.002°
• γ: 103.134 ± 0.002°
• Cell volume: 1520.32 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No