Information card for entry 4109275

Structure parameters

• Formula: C61.33 H87 Cl3.33 N7.33 O9.83
• Calculated formula: C61.3333 H87 Cl3.33333 N7.33333 O9.83333
• Title of publication: Solid-State Self-Assembly of a Calix[4]pyrrole-Resorcinarene Hybrid into a Hexameric Cage
• Authors of publication: Guzmán Gil-Ramírez; Jordi Benet-Buchholz; Eduardo C. Escudero-Adán; Pablo Ballester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3820 - 3821
• a: 21.8372 ± 0.0018 Å
• b: 21.8372 ± 0.0018 Å
• c: 69.813 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28831 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No