Information card for entry 4101568

Structure parameters

• Formula: C32 H48 N4 O2 S2
• Calculated formula: C32 H48 N4 O2 S2
• 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: 10.4478 ± 0.0002 Å
• b: 32.249 ± 0.0006 Å
• c: 10.6105 ± 0.0002 Å
• α: 90°
• β: 112.259 ± 0.001°
• γ: 90°
• Cell volume: 3308.6 ± 0.11 ų
• Cell temperature: 268 ± 2 K
• Ambient diffraction temperature: 268 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No