Information card for entry 1540470

Structure parameters

• Formula: C22 H20 Br N O
• Calculated formula: C22 H20 Br N O
• SMILES: Brc1ccc(OCCCCn2c3ccccc3c3c2cccc3)cc1
• Title of publication: Bright persistent luminescence from pure organic molecules through moderate intermolecular heavy atom effect
• Authors of publication: Xue, peng chong; Wang, Panpan; Chen, Peng; Yao, Boqi; Gong, Peng; sun, Jiabao; zhang, Zhenqi; Lu, Ran
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• a: 9.5118 ± 0.0019 Å
• b: 19.672 ± 0.004 Å
• c: 9.821 ± 0.002 Å
• α: 90°
• β: 91.45 ± 0.03°
• γ: 90°
• Cell volume: 1837.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No