Information card for entry 1576282

Structure parameters

• Chemical name: 2BrB-ter
• Formula: C18 H10 B2 Br2 O4
• Calculated formula: C18 H10 B2 Br2 O4
• Title of publication: Permanently porous cycloparaphenylene nanohoops <i>via</i> supramolecular engineering.
• Authors of publication: Kamin, Ashlyn A.; Schuster, Nathaniel J.; Xie, Haomiao; Le, Phuong H.; Snook, Kathleen M.; Krajewski, Sebastian; Kaminsky, Werner; Farha, Omar K.; Jasti, Ramesh; Xiao, Dianne J.
• Journal of publication: Chemical science
• Year of publication: 2025
• a: 3.8913 ± 0.001 Å
• b: 9.754 ± 0.003 Å
• c: 21.717 ± 0.006 Å
• α: 90°
• β: 92.45 ± 0.017°
• γ: 90°
• Cell volume: 823.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1783
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No