Information card for entry 4026613

Structure parameters

• Common name: AQ-pyrrole-imine
• Formula: C32 H30 N2 O6
• Calculated formula: C32 H30 N2 O6
• SMILES: c12cccc3C(=N\c4ccc(cc4)n4cccc4)/c4cccc(c4C(=O)c13)OCCOCCOCCOCCO2
• 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: 7.6426 ± 0.0007 Å
• b: 22.219 ± 0.002 Å
• c: 30.684 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5210.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No