Information card for entry 1553409

Structure parameters

• Chemical name: PBDK1
• Formula: C17 H20 Br N O5
• Calculated formula: C17 H20 Br N O5
• SMILES: c1(ccc(OC)cc1)C(=O)/C=C(\O)c1ccc[n+](CCO)c1.O.[Br-]
• Title of publication: AIE-active β-diketones containing pyridiniums: fluorogenic binding to cellulose and water-vapour-recoverable mechanochromic luminescence
• Authors of publication: Xie, Tongqing; Zhang, Baicheng; Zhang, Xuepeng; Zhang, Guoqing
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 693
• a: 5.2286 ± 0.0005 Å
• b: 8.35 ± 0.0006 Å
• c: 20.2441 ± 0.0018 Å
• α: 79.956 ± 0.007°
• β: 89.888 ± 0.008°
• γ: 81.369 ± 0.007°
• Cell volume: 860.17 ± 0.13 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No