Information card for entry 4122756

Structure parameters

• Formula: C64 H97 Cl3 N8 O12 S
• Calculated formula: C64 H95 Cl3 N8 O12 S
• SMILES: O=S(=O)([O-])[O-].ClC(Cl)Cl.O1CCCC2(c3[nH]c(C(c4[nH]c(C(c5[nH]c(cc5)C(c5[nH]c2cc5)(C)C)(C)CCCOC(=O)c2[nH]c5c6[nH]c(C1=O)c(c6c1ccccc1c5c2CC)CC)cc4)(C)C)cc3)C.O.C[N+](C)(C)C.C[N+](C)(C)C.OC.OC.OC
• Title of publication: Bipyrrole-Strapped Calix[4]pyrroles: Strong Anion Receptors That Extract the Sulfate Anion.
• Authors of publication: Kim, Sung Kuk; Lee, Juhoon; Williams, Neil J.; Lynch, Vincent M.; Hay, Benjamin P.; Moyer, Bruce A.; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 15079 - 15085
• a: 11.318 ± 0.002 Å
• b: 23.919 ± 0.003 Å
• c: 25.502 ± 0.004 Å
• α: 90°
• β: 95.086 ± 0.003°
• γ: 90°
• Cell volume: 6876.6 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.2094
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No