Information card for entry 7223929

Structure parameters

• Formula: C44 H54 Br4 N2
• Calculated formula: C44 H54 Br4 N2
• SMILES: c12ccccc1c(c1ccccc1c2/C=C/c1cc[n+](cc1)CCCCCCCC)/C=C/c1cc[n+](cc1)CCCCCCCC.O.O.[Br-].[Br-]
• Title of publication: Development of an AIE based fluorescent probe for the detection of nitrate anions in aqueous solution over a wide pH range
• Authors of publication: Chen, Shiyan; Ni, Xin-Long
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 6997
• a: 8.3338 ± 0.0008 Å
• b: 29.562 ± 0.003 Å
• c: 9.0991 ± 0.0008 Å
• α: 90°
• β: 114.598 ± 0.003°
• γ: 90°
• Cell volume: 2038.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1215
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.272
• Weighted residual factors for all reflections included in the refinement: 0.3042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No