Information card for entry 1564783

Structure parameters

• Chemical name: BS748
• Formula: C38 H41 N3 O4
• Calculated formula: C38 H41 N3 O4
• SMILES: O=N(=O)c1c2c(cccc2ccc1)c1n2c(cc1)c(CCCCCCC)c1c(=O)n3c(c(c1c2=O)CCCCCCC)ccc3
• 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: 28.1693 ± 0.0002 Å
• b: 7.8436 ± 0.0004 Å
• c: 28.7267 ± 0.0002 Å
• α: 90°
• β: 99.93 ± 0.001°
• γ: 90°
• Cell volume: 6252 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0568
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No