Information card for entry 7052880

Structure parameters

• Formula: C56 H52 N4 O6
• Calculated formula: C56 H52 N4 O6
• SMILES: O(c1c2cccc1Cc1cccc(c1OCCC)Cc1cccc(c1OCC(=O)Nc1cc3ccccc3nc1)Cc1cccc(c1OCCC)C2)CC(=O)Nc1cc2ccccc2nc1
• Title of publication: Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors bearing quinoline as a fluorogenic unit: experimental, molecular modeling and crystallographic studies
• Authors of publication: Patra, Subrata; Gunupuru, Ravi; Lo, Rabindranath; Suresh, E.; Ganguly, Bishwajit; Paul, Parimal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 988
• a: 28.539 ± 0.004 Å
• b: 17.712 ± 0.002 Å
• c: 36.055 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18225 ± 4 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 b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No