Information card for entry 7114123

Structure parameters

• Formula: C76 H78 N6 O4
• Calculated formula: C76 H77.97 N6 O3.99
• Title of publication: Self-assembled calix[6]pyrrole capsules: solid-state encapsulation of different guests in preorganized calix[6]pyrrole capsules
• Authors of publication: Turner, Boaz; Shterenberg, Alexander; Kapon, Moshe; Botoshansky, Mark; Suwinska, Kinga; Eichen, Yoav
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 726
• a: 22.586 ± 0.0006 Å
• b: 22.586 ± 0.0008 Å
• c: 24.556 ± 0.0008 Å
• α: 90 ± 0.003°
• β: 90 ± 0.004°
• γ: 120 ± 0.001°
• Cell volume: 10848.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No