Information card for entry 1571443

Structure parameters

• Chemical name: 3
• Formula: C18 H21 B11
• Calculated formula: C18 H21 B11
• Title of publication: Carborane-arene fused boracyclic analogues of polycyclic aromatic hydrocarbons accessed by intramolecular borylation.
• Authors of publication: Li, Yijie; Tamizmani, Masilamani; Akram, Manjur O.; Martin, Caleb D.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 7568 - 7575
• a: 11.4807 ± 0.0005 Å
• b: 9.3411 ± 0.0005 Å
• c: 18.5768 ± 0.0009 Å
• α: 90°
• β: 96.484 ± 0.002°
• γ: 90°
• Cell volume: 1979.48 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No