Information card for entry 1540468

Structure parameters

• Formula: C20 H16 Br N O
• Calculated formula: C20 H16 Br N O
• SMILES: Brc1ccc(OCCn2c3ccccc3c3c2cccc3)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: 5.616 ± 0.0008 Å
• b: 13.1439 ± 0.0019 Å
• c: 22.937 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1693.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No