Information card for entry 4033378

Structure parameters

• Formula: C18 H16 B F2 N3 O S
• Calculated formula: C18 H16 B F2 N3 O S
• SMILES: c1(ccccc1)c1csc2[n]1[B](OC(=N2)c1ccc(cc1)N(C)C)(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: 8.3172 ± 0.0005 Å
• b: 8.4816 ± 0.0005 Å
• c: 13.2812 ± 0.0007 Å
• α: 81.18 ± 0.004°
• β: 73.554 ± 0.005°
• γ: 72.89 ± 0.005°
• Cell volume: 856.29 ± 0.09 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: 0.0426
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No