Information card for entry 7111147

Structure parameters

• Chemical name: 1,1,3,3,5,5- meso- hexaphenyl- 2,2,4,4,6,6- meso- hexamethyl- calix[6]pyrrole
• Formula: C82.5 H89 Cl12 N6 O9.5
• Calculated formula: C84.5 H66 Cl12 N6 O11
• Title of publication: Selective anion binding and solid-state host‒guest chemistry of an extended cavity calix[6]pyrrole
• Authors of publication: Turner, Boaz; Shterenberg, Alexander; Kapon, Moshe; Eichen, Yoav; Suwinska, Kinga
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 13
• a: 17.773 ± 0.001 Å
• b: 20.209 ± 0.001 Å
• c: 26.259 ± 0.001 Å
• α: 90°
• β: 107.73 ± 0.003°
• γ: 90°
• Cell volume: 8983.6 ± 0.8 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 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: 0.2231
• Residual factor for significantly intense reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.3188
• Weighted residual factors for all reflections included in the refinement: 0.3653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No