Information card for entry 1564785

Structure parameters

• Chemical name: 6,12-Diheptyl-3,9-bis(3-nitrophenyl)-5H,11H-dipyrrolo[1,2-b:1',2'-g][2,6]naphthyridine-5,11-dione
• Formula: C40 H42 N4 O6
• Calculated formula: C40 H42 N4 O6
• SMILES: c1(=O)n2c(c3cc(ccc3)N(=O)=O)ccc2c(c2c(=O)n3c(c4cc(ccc4)N(=O)=O)ccc3c(c12)CCCCCCC)CCCCCCC
• 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: 4.2829 ± 0.0004 Å
• b: 27.29 ± 0.002 Å
• c: 14.9334 ± 0.0013 Å
• α: 90°
• β: 91.466 ± 0.004°
• γ: 90°
• Cell volume: 1744.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No