Information card for entry 7127647

Structure parameters

• Formula: C20 H20 Br N O2
• Calculated formula: C20 H20 Br N O2
• SMILES: O1C(=NC(C)(C)C1)c1cc2c(cc1O)c1ccc(cc1C2(C)C)Br
• 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: 9.6343 ± 0.0002 Å
• b: 19.0413 ± 0.0005 Å
• c: 19.4763 ± 0.0005 Å
• α: 83.018 ± 0.002°
• β: 89.376 ± 0.002°
• γ: 82.19 ± 0.002°
• Cell volume: 3513.47 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No