Information card for entry 4038285

Structure parameters

• Formula: C12 H11 B F2 I N3 O S
• Calculated formula: C12 H11 B F2 I N3 O S
• SMILES: Ic1sc2N=C(O[B](F)(F)[n]2c1)c1ccc(N(C)C)cc1
• 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: 15.7049 ± 0.0005 Å
• b: 12.0661 ± 0.0005 Å
• c: 7.702 ± 0.0003 Å
• α: 90°
• β: 94.888 ± 0.003°
• γ: 90°
• Cell volume: 1454.2 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No