Information card for entry 2022932

Structure parameters

• Common name: 2,9,11,18,20,27-Hexaaza-1,10,19-triboraheptacyclo[18.7.0.0^2,10^.0^3,8^.0^11,19^.0^12,17^.0^21,26^]heptacosa-3(8),4,6,12(17),13,15,21(26),22,24-nonaene
• Chemical name: Triazatriborinotris[1,3,2]benzodiazaborole acetone disolvate
• Formula: C24 H27 B3 N6 O2
• Calculated formula: C24 H27 B3 N6 O2
• Title of publication: Crystal structure and Hirshfeld surface analysis of tri-aza-triborinotris[1,3,2]benzodi-aza-borole acetone disolvate.
• Authors of publication: Streeter, Cole; Wheeler, Kraig A.; Lamm, Ashley N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1104 - 1108
• a: 5.8357 ± 0.0004 Å
• b: 13.6362 ± 0.0009 Å
• c: 15.4653 ± 0.001 Å
• α: 97.595 ± 0.003°
• β: 96.957 ± 0.003°
• γ: 99.771 ± 0.003°
• Cell volume: 1189.13 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes