Information card for entry 7116147

Structure parameters

• Chemical name: 8-t-Butyl-1,2-diphenylbenzo[7,8]indolizino[6,5,4,3-def]phenanthridine
• Formula: C38 H29 N
• Calculated formula: C38 H29 N
• SMILES: n12c3c4cc(C(C)(C)C)cc3c3ccccc3c2c(c(c1c1ccccc41)c1ccccc1)c1ccccc1
• Title of publication: Isoquinolino[4,3,2-de]phenanthridine: synthesis and its use in 1,3-dipolar cycloadditions to form nitrogen-containing polyaromatic hydrocarbons
• Authors of publication: S. Ito; Y. Tokimaru; K. Nozaki
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 221
• a: 8.784 ± 0.002 Å
• b: 20.52 ± 0.005 Å
• c: 29.114 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5248 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No