Information card for entry 4035246

Structure parameters

• Formula: C17 H13 B F5 N3 O S
• Calculated formula: C17 H13 B F5 N3 O S
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](c3c(cc(cc3)C(F)(F)F)s2)[B](O1)(F)F
• Title of publication: Benzo[4,5]thiazolo[3,2- c][1,3,5,2]oxadiazaborinines: Synthesis, Structural, and Photophysical Properties.
• Authors of publication: Potopnyk, Mykhaylo A.; Volyniuk, Dmytro; Ceborska, Magdalena; Cmoch, Piotr; Hladka, Iryna; Danyliv, Yan; Gražulevičius, Juozas Vidas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12129 - 12142
• a: 7.5158 ± 0.0005 Å
• b: 9.9639 ± 0.0006 Å
• c: 11.753 ± 0.001 Å
• α: 97.417 ± 0.006°
• β: 103.743 ± 0.007°
• γ: 93.605 ± 0.005°
• Cell volume: 843.78 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No