Information card for entry 1540469

Structure parameters

• Formula: C16 H15 Br N
• Calculated formula: C16 H15 Br N
• SMILES: BrCCCCn1c2ccccc2c2ccccc12
• 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: 16.0499 ± 0.0009 Å
• b: 7.6796 ± 0.0003 Å
• c: 22.6554 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2792.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No