Information card for entry 4113727

Structure parameters

• Formula: C97 H126 Cl9 O9.5
• Calculated formula: C97 H123 Cl9 O9.5
• SMILES: c12cc(cc(c1O)Cc1cc(cc3c1OCCCOc1c4cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1OCCCOc1c(Cc5cc(cc(C3)c5O)C(C)(C)C)cc(cc1C2)C(C)(C)C)Cc1cc(cc(c1O)C4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O.O
• Title of publication: Bis(calix[4]diquinone) Receptors: Cesium- and Rubidium-Selective Redox-Active Ionophores
• Authors of publication: Philip R. A. Webber; Paul D. Beer; George Z. Chen; Vitor Felix; Michael G. B. Drew
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5774 - 5785
• a: 16.02 ± 0.02 Å
• b: 37.29 ± 0.05 Å
• c: 18.85 ± 0.03 Å
• α: 90°
• β: 90.33 ± 0.01°
• γ: 90°
• Cell volume: 11261 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.3008
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No