Information card for entry 7053382

Structure parameters

• Formula: C65 H89 N O8 S
• Calculated formula: C65 H89 N O8 S
• SMILES: S(=O)(=O)(N1CCOCCOc2c3cc(cc2Cc2cc(cc(c2OCCC)Cc2cc(cc(c2OCCOCC1)Cc1cc(cc(c1OCCC)C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C
• Title of publication: Effect of steric crowding on ion selectivity for calix-crown hybrid ionophores: experimental, molecular modeling and crystallographic studies
• Authors of publication: Patra, Subrata; Maity, Debdeep; Sen, Anik; Suresh, E.; Ganguly, Bishwajit; Paul, Parimal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2796
• a: 15.3737 ± 0.0015 Å
• b: 14.3951 ± 0.0015 Å
• c: 27.451 ± 0.003 Å
• α: 90°
• β: 105.396 ± 0.002°
• γ: 90°
• Cell volume: 5857.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1425
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No