Information card for entry 1569873

Structure parameters

• Formula: C44 H57 B O
• Calculated formula: C44 H57 B O
• SMILES: O1C(c2c(cccc2)B1c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C
• Title of publication: Accessing unusual heterocycles: ring expansion of benzoborirenes by formal cycloaddition reactions.
• Authors of publication: Sindlinger, Marvin; Ströbele, Markus; Grunenberg, Jörg; Bettinger, Holger F.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 10478 - 10487
• a: 13.0778 ± 0.0001 Å
• b: 16.2591 ± 0.0001 Å
• c: 18.6511 ± 0.0002 Å
• α: 90°
• β: 109.678 ± 0.001°
• γ: 90°
• Cell volume: 3734.24 ± 0.06 ų
• Cell temperature: 149.99 ± 0.11 K
• Ambient diffraction temperature: 149.99 ± 0.11 K
• Number of distinct elements: 4
• 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: 0.0173
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No