Information card for entry 4026612

Structure parameters

• Common name: AQ-PNA-imine
• Formula: C28 H26 N2 O8
• Calculated formula: C28 H26 N2 O8
• SMILES: O1CCOc2c3c(/C(=N/c4ccc(N(=O)=O)cc4)c4c(c(OCCOCCOCC1)ccc4)C3=O)ccc2
• Title of publication: Site-Selective Imination of an Anthracenone Sensor: Selective Fluorescence Detection of Barium(II)
• Authors of publication: Prem N. Basa; Arundhati Bhowmick; Mariah M. Schulz; Andrew G. Sykes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7866 - 7871
• a: 8.267 ± 0.0006 Å
• b: 10.4877 ± 0.0007 Å
• c: 14.6808 ± 0.001 Å
• α: 90°
• β: 102.9 ± 0.001°
• γ: 90°
• Cell volume: 1240.73 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No