Information card for entry 4034374

Structure parameters

• Formula: C16 H13 B Br F2 N3 O S
• Calculated formula: C16 H13 B Br F2 N3 O S
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](c3c(cc(cc3)Br)s2)[B](O1)(F)F
• Title of publication: Application of the Suzuki-Miyaura Reaction for the Postfunctionalization of the Benzo[4,5]thiazolo[3,2- c][1,3,5,2]oxadiazaborinine Core: An Approach toward Fluorescent Dyes.
• Authors of publication: Potopnyk, Mykhaylo A.; Volyniuk, Dmytro; Luboradzki, Roman; Ceborska, Magdalena; Hladka, Iryna; Danyliv, Yan; Gražulevičius, Juozas Vidas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5614 - 5626
• a: 7.475 ± 0.0002 Å
• b: 8.3821 ± 0.0003 Å
• c: 13.9171 ± 0.0005 Å
• α: 81.503 ± 0.003°
• β: 75.608 ± 0.003°
• γ: 76.458 ± 0.003°
• Cell volume: 817.42 ± 0.05 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: 0.0297
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No