Information card for entry 4033376

Structure parameters

• Formula: C16 H18 B Cl2 F2 N3 O3 S
• Calculated formula: C16 H18 B Cl2 F2 N3 O3 S
• SMILES: ClCCl.CN(C)c1ccc(cc1)C1=Nc2[n](c(cs2)C(=O)OCC)[B](O1)(F)F
• Title of publication: N,O π-Conjugated 4-Substituted 1,3-Thiazole BF₂ Complexes: Synthesis and Photophysical Properties.
• Authors of publication: Potopnyk, Mykhaylo A.; Lytvyn, Roman; Danyliv, Yan; Ceborska, Magdalena; Bezvikonnyi, Oleksandr; Volyniuk, Dmytro; Gražulevičius, Juozas Vidas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1095 - 1105
• a: 7.0645 ± 0.0003 Å
• b: 21.7182 ± 0.0008 Å
• c: 12.3999 ± 0.0005 Å
• α: 90°
• β: 99.231 ± 0.004°
• γ: 90°
• Cell volume: 1877.86 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1419
• Residual factor for significantly intense reflections: 0.1373
• Weighted residual factors for significantly intense reflections: 0.4048
• Weighted residual factors for all reflections included in the refinement: 0.4125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.998
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No