Information card for entry 4038289

Structure parameters

• Formula: C16 H18 B F2 N3 O3 S
• Calculated formula: C16 H18 B F2 N3 O3 S
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](c(c(C(=O)OCC)s2)C)[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: 14.262 ± 0.0005 Å
• b: 8.0464 ± 0.0002 Å
• c: 14.6468 ± 0.0005 Å
• α: 90°
• β: 96.67 ± 0.003°
• γ: 90°
• Cell volume: 1669.46 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No