Information card for entry 4035243

Structure parameters

• Formula: C16 H13 B Cl F2 N3 O S
• Calculated formula: C16 H13 B Cl F2 N3 O S
• SMILES: c12cc(ccc1[n]1c(N=C(c3ccc(cc3)N(C)C)O[B]1(F)F)s2)Cl
• 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: 7.4942 ± 0.0011 Å
• b: 8.3234 ± 0.0013 Å
• c: 13.895 ± 0.002 Å
• α: 81.582 ± 0.014°
• β: 74.877 ± 0.014°
• γ: 75.943 ± 0.013°
• Cell volume: 808.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No