Information card for entry 1564784

Structure parameters

• Chemical name: 6,12-Diheptyl-3,9-bis(2-methyl-4-nitrophenyl)-5H,11H-dipyrrolo[1,2-b:1',2'-g][2,6]naphthyridine-5,11-dione
• Formula: C42 H46 N4 O6
• Calculated formula: C42 H46 N4 O6
• SMILES: c12c(=O)n3c(ccc3c(c2c(=O)n2c(ccc2c1CCCCCCC)c1c(cc(N(=O)=O)cc1)C)CCCCCCC)c1c(cc(N(=O)=O)cc1)C
• Title of publication: Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core
• Authors of publication: Sadowski, Bartłomiej; Kaliszewska, Marzena; Poronik, Yevgen M.; Czichy, Małgorzata; Janasik, Patryk; Banasiewicz, Marzena; Mierzwa, Dominik; Gadomski, Wojciech; Lohrey, Trevor D.; Clark, John A.; Łapkowski, Mieczysław; Kozankiewicz, Bolesław; Vullev, Valentine I.; Sobolewski, Andrzej L.; Piatkowski, Piotr; Gryko, Daniel T.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 4.8094 ± 0.0002 Å
• b: 12.3555 ± 0.0004 Å
• c: 31.0929 ± 0.001 Å
• α: 90°
• β: 93.544 ± 0.002°
• γ: 90°
• Cell volume: 1844.09 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.2792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No