Information card for entry 4133054

Structure parameters

• Formula: C32 H18 B2 N2
• Calculated formula: C32 H18 B2 N2
• SMILES: n12B3c4c(c5c2c2[n]6B(c7c(c2cc5)cccc7)c2c(C(c16)c1c3cccc1)cccc2)cccc4
• Title of publication: Four-Step Synthesis of B₂N₂-Embedded Corannulene.
• Authors of publication: Nakatsuka, Soichiro; Yasuda, Nobuhiro; Hatakeyama, Takuji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13562 - 13565
• a: 10.3734 ± 0.0004 Å
• b: 18.3383 ± 0.0006 Å
• c: 11.1315 ± 0.0004 Å
• α: 90°
• β: 104.216 ± 0.002°
• γ: 90°
• Cell volume: 2052.7 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.071
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.7813 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No