Information card for entry 4038287

Structure parameters

• Formula: C18 H16 B F2 N3 O3 S2
• Calculated formula: C18 H16 B F2 N3 O3 S2
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](cc(s2)S(=O)(=O)c2ccccc2)[B](O1)(F)F
• Title of publication: Organolithium-Mediated Postfunctionalization of Thiazolo[3,2-<i>c</i>][1,3,5,2]oxadiazaborinine Fluorescent Dyes.
• Authors of publication: Potopnyk, Mykhaylo A.; Volyniuk, Dmytro; Luboradzki, Roman; Ceborska, Magdalena; Hladka, Iryna; Danyliv, Yan; Grazulevicius, Juozas V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 9
• Pages of publication: 6060 - 6072
• a: 18.8716 ± 0.0001 Å
• b: 12.5058 ± 0.0001 Å
• c: 17.1769 ± 0.0001 Å
• α: 90°
• β: 110.067 ± 0.001°
• γ: 90°
• Cell volume: 3807.73 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No