Information card for entry 7127650

Structure parameters

• Formula: C22 H16 Br N O S
• Calculated formula: C22 H16 Br N O S
• Title of publication: Emission color-tunable oxazol(in)yl-substituted excited-state intramolecular proton transfer (ESIPT)-based luminophores.
• Authors of publication: Göbel, Dominik; Rusch, Pascal; Duvinage, Daniel; Bigall, Nadja C.; Nachtsheim, Boris J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 98
• Pages of publication: 15430 - 15433
• a: 8.5848 ± 0.0003 Å
• b: 6.8902 ± 0.0003 Å
• c: 15.8079 ± 0.0006 Å
• α: 90°
• β: 98.98 ± 0.001°
• γ: 90°
• Cell volume: 923.59 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No