Information card for entry 7056609

Structure parameters

• Formula: C29 H33 N3 O2
• Calculated formula: C29 H33 N3 O2
• SMILES: O1CCOc2c(c3ccccc3cc2)CNCCNCCCNCc2c3c(ccc12)cccc3
• Title of publication: A new macrocyclic ligand as a turn-on fluorescent chemosensor for the recognition of Pb2+ ions
• Authors of publication: Azadbakht, Reza; Hakimi, Mohammad; Khanabadi, Javad; Amiri Rudbari, Hadi
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 12198 - 12204
• a: 9.974 ± 0.002 Å
• b: 10.59 ± 0.002 Å
• c: 13.315 ± 0.003 Å
• α: 111.62 ± 0.03°
• β: 96.36 ± 0.03°
• γ: 106.73 ± 0.03°
• Cell volume: 1214.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No