Information card for entry 4033375

Structure parameters

• Formula: C20 H21 B F2 N4 O S
• Calculated formula: C20 H21 B F2 N4 O S
• SMILES: CN(C)c1ccc(cc1)C1=Nc2[n](c(cs2)c2ccc(cc2)N(C)C)[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: 7.5222 ± 0.0004 Å
• b: 11.809 ± 0.0005 Å
• c: 12.1927 ± 0.0008 Å
• α: 110.612 ± 0.005°
• β: 93.489 ± 0.004°
• γ: 108.376 ± 0.004°
• Cell volume: 943.88 ± 0.1 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: 0.0519
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No