Information card for entry 1569872

Structure parameters

• Formula: C59 H79 B N2
• Calculated formula: C59 H79 B N2
• 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: 21.8427 ± 0.0002 Å
• b: 10.7386 ± 0.0001 Å
• c: 22.3596 ± 0.0002 Å
• α: 90°
• β: 99.87 ± 0.001°
• γ: 90°
• Cell volume: 5167.04 ± 0.08 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No