Information card for entry 4034376

Structure parameters

• Formula: C23 H17 B F2 N4 O S
• Calculated formula: C23 H17 B F2 N4 O S
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](c3c(cc(cc3)c3ccc(cc3)C#N)s2)[B](O1)(F)F
• 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: 14.8687 ± 0.0005 Å
• b: 9.9039 ± 0.0002 Å
• c: 14.7449 ± 0.0004 Å
• α: 90°
• β: 113.696 ± 0.004°
• γ: 90°
• Cell volume: 1988.24 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No