Information card for entry 7113558

Structure parameters

• Formula: C198 H290 N12 O86 P12
• Calculated formula: C33 H41.5 N2 O14.3333 P2
• Title of publication: The structure of a self-assembled calixarene aqua-channel system
• Authors of publication: Coleman, Anthony W.; Silva, Eric Da; Nouar, Farid; Nierlich, Martine; Navaza, Alda
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 826 - 827
• a: 19.175 ± 0.002 Å
• b: 19.175 ± 0.002 Å
• c: 19.175 ± 0.002 Å
• α: 106.039 ± 0.017°
• β: 106.039 ± 0.017°
• γ: 106.039 ± 0.017°
• Cell volume: 6018.8 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.1897
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104061
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No