Information card for entry 4034378

Structure parameters

• Formula: C20 H16 B F2 N3 O S2
• Calculated formula: C20 H16 B F2 N3 O S2
• SMILES: s1c2N=C(O[B](F)(F)[n]2c2c1cc(cc2)c1sccc1)c1ccc(N(C)C)cc1
• Title of publication: Application of the Suzuki-Miyaura Reaction for the Postfunctionalization of the Benzo[4,5]thiazolo[3,2- c][1,3,5,2]oxadiazaborinine Core: An Approach toward Fluorescent Dyes.
• Authors of publication: Potopnyk, Mykhaylo A.; Volyniuk, Dmytro; Luboradzki, Roman; Ceborska, Magdalena; Hladka, Iryna; Danyliv, Yan; Gražulevičius, Juozas Vidas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5614 - 5626
• a: 5.4633 ± 0.0002 Å
• b: 7.9239 ± 0.0004 Å
• c: 42.334 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.67 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No