Information card for entry 1571438

Structure parameters

• Chemical name: 1
• Formula: C22 H35 B21
• Calculated formula: C22 H35 B21
• SMILES: c1cc2c(B([C]3456[C]789(c%10ccccc%10)[BH]%10%114[BH]4%123[BH]3%13%10[BH]%10%14%15[BH]%16%17%18[BH]43%10[BH]5%12%16[BH]67%17[BH]8%14%18[BH]9%11%13%15)[C]3456[C]7892[BH]2%103[BH]3%11%12[BH]%1372[BH]278[BH]8%14%15[BH]%163([BH]%11%1328)[BH]4%14([BH]597%15)[BH]6%10%12%16)cc1.c1ccccc1
• 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: 10.7014 ± 0.0007 Å
• b: 11.5495 ± 0.0006 Å
• c: 14.4626 ± 0.0009 Å
• α: 96.02 ± 0.002°
• β: 109.788 ± 0.002°
• γ: 111.822 ± 0.002°
• Cell volume: 1505.99 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No