Information card for entry 4114345

Structure parameters

• Formula: C44 H56 N4 O2 S2
• Calculated formula: C41.9 H53.2 N4 O2 S1.65
• Title of publication: Calix[2]bipyrrole[2]furan and Calix[2]bipyrrole[2]thiophene: New Pyrrolic Receptors Exhibiting a Preference for Carboxylate Anions
• Authors of publication: Jonathan L. Sessler; Deqiang An; Won-Seob Cho; Vincent Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13646 - 13647
• a: 10.0674 ± 0.0003 Å
• b: 20.8027 ± 0.0005 Å
• c: 19.2138 ± 0.0006 Å
• α: 90°
• β: 97.053 ± 0.001°
• γ: 90°
• Cell volume: 3993.5 ± 0.2 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: 0.1571
• Residual factor for significantly intense reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 3.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No