Information card for entry 4035248

Structure parameters

• Formula: C16 H14 B F2 N3 O S
• Calculated formula: C16 H14 B F2 N3 O S
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](c3c(cccc3)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: 17.2717 ± 0.0008 Å
• b: 10.711 ± 0.0005 Å
• c: 8.2114 ± 0.0005 Å
• α: 90°
• β: 96.983 ± 0.004°
• γ: 90°
• Cell volume: 1507.82 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2943
• Weighted residual factors for all reflections included in the refinement: 0.3059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No