Information card for entry 7118818

Structure parameters

• Chemical name: dipyrrolo[1,2-b:1 ,2 -g][2,6]naphthyridine-5,11-dione
• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: c1ccc2c(c3c(c(=O)n12)c(c1cccn1c3=O)CC)CC
• Title of publication: Dipyrrolonaphthyridinediones - structurally unique cross-conjugated dyes.
• Authors of publication: Grzybowski, Marek; Deperasińska, Irena; Chotkowski, Maciej; Banasiewicz, Marzena; Makarewicz, Artur; Kozankiewicz, Bolesław; Gryko, Daniel T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 29
• Pages of publication: 5108 - 5111
• a: 24.392 ± 0.001 Å
• b: 24.392 ± 0.001 Å
• c: 4.8236 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2869.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No