Information card for entry 4109274

Structure parameters

• Formula: C56 H62 Cl N7 O8
• Calculated formula: C56.04 H62.12 Cl N7 O8
• 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: 16.0984 ± 0.0019 Å
• b: 16.0984 ± 0.0019 Å
• c: 20.223 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5241 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1486
• Residual factor for significantly intense reflections: 0.1344
• Weighted residual factors for significantly intense reflections: 0.3453
• Weighted residual factors for all reflections included in the refinement: 0.3678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No