Information card for entry 7157803

Structure parameters

• Formula: C22 H14 B F2 N3 O S
• Calculated formula: C22 H14 B F2 N3 O S
• SMILES: s1c2N=C(O[B](F)(F)[n]2cc1)c1ccc(n2c3ccccc3c3ccccc23)cc1
• Title of publication: Carbazole-modified thiazolo[3,2-<i>c</i>][1,3,5,2]oxadiazaborinines exhibiting aggregation-induced emission and mechanofluorochromism.
• Authors of publication: Potopnyk, Mykhaylo A.; Kravets, Mykola; Luboradzki, Roman; Volyniuk, Dmytro; Sashuk, Volodymyr; Grazulevicius, Juozas Vidas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 406 - 415
• a: 13.71398 ± 0.00013 Å
• b: 15.00188 ± 0.00015 Å
• c: 9.01525 ± 0.00008 Å
• α: 90°
• β: 93.206 ± 0.0009°
• γ: 90°
• Cell volume: 1851.85 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0537
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No