Information card for entry 7228197

Structure parameters

• Chemical name: 2,4,6-Tri-(4-tert-butylphenyl)-1,3,5-tri-(5-pyrimidyl)benzene
• Formula: C48 H48 N6
• Calculated formula: C48 H48 N6
• SMILES: n1cc(c2c(c(c(c(c2c2ccc(cc2)C(C)(C)C)c2cncnc2)c2ccc(cc2)C(C)(C)C)c2cncnc2)c2ccc(cc2)C(C)(C)C)cnc1
• Title of publication: [2 + 2 + 2] cyclotrimerisation as a convenient route to 6N-doped nanographenes: a synthetic introduction to hexaazasuperbenzenes
• Authors of publication: Wijesinghe, Lankani P.; Perera, Sarath D.; Larkin, Eugene; Ó Máille, Gearóid M.; Conway-Kenny, Robert; Lankage, Buddhie S.; Wang, Longsheng; Draper, Sylvia M.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 39
• Pages of publication: 24163
• a: 6.1779 ± 0.0012 Å
• b: 18.26 ± 0.004 Å
• c: 18.962 ± 0.004 Å
• α: 77.28 ± 0.03°
• β: 84.37 ± 0.03°
• γ: 81.29 ± 0.03°
• Cell volume: 2057.9 ± 0.8 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: 0.089
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No