Information card for entry 7116148

Structure parameters

• Chemical name: Dimethyl 4,4'-(8-t-butylbenzo[7,8]indolizino[6,5,4,3-def]phenanthridine-1,2-diyl)dibenzoate
• Formula: C42 H33 N O4
• Calculated formula: C42 H33 N O4
• SMILES: O(C(=O)c1ccc(cc1)c1c(c2n3c4c(c5ccccc25)cc(cc4c2c(c13)cccc2)C(C)(C)C)c1ccc(cc1)C(=O)OC)C
• 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: 9.666 ± 0.003 Å
• b: 22.449 ± 0.006 Å
• c: 29.445 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6389 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No