Information card for entry 4101567

Structure parameters

• Formula: C38 H51 N7 O4 S2
• Calculated formula: C38 H51 N7 O4 S2
• SMILES: O=N(=O)c1ccc(N=Nc2[nH]c3cc2C(c2[nH]c(cc2)C(c2[nH]c(cc2)C(c2[nH]c(cc2)C3(C)C)(C)C)(C)C)(C)C)cc1.S(=O)(C)C.S(=O)(C)C
• Title of publication: Synthesis, structure, anion binding, and sensing by calix[4]pyrrole isomers.
• Authors of publication: Nishiyabu, Ryuhei; Palacios, Manuel A; Dehaen, Wim; Anzenbacher, Jr, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 35
• Pages of publication: 11496 - 11504
• a: 18.1048 ± 0.0004 Å
• b: 9.9834 ± 0.0002 Å
• c: 22.5666 ± 0.0005 Å
• α: 90°
• β: 104.564 ± 0.002°
• γ: 90°
• Cell volume: 3947.79 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1643
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No