Information card for entry 7127651

Structure parameters

• Formula: C22 H16 Br N O Se
• Calculated formula: C22 H16 Br N O Se
• SMILES: Brc1ccc2c3cc(O)c(cc3C(c2c1)(C)C)c1[se]c2c(n1)cccc2
• 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: 30.762 ± 0.003 Å
• b: 10.8014 ± 0.0011 Å
• c: 11.0953 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3686.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No