Information card for entry 7216448

Structure parameters

• Formula: C89 H105.2 N5 O42.6 S8
• Calculated formula: C89 H75 N5 O42.6 S8
• Title of publication: Structural characterization of inclusion complexes of para-sulphonato-calix[8]arene with 1,2-bis(4-pyridyl)-ethane and 1,3-bis(4-pyridyl)-propane. New ‘double cone’ and ‘up‒flat‒down’ conformations of para-sulphonato-calix[8]arene
• Authors of publication: Lesniewska, B.; Perret, F.; Suwinska, K.; Coleman, A. W.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4399
• a: 26.6699 ± 0.0005 Å
• b: 37.3628 ± 0.0009 Å
• c: 54.356 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 54163.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1805
• Residual factor for significantly intense reflections: 0.1429
• Weighted residual factors for significantly intense reflections: 0.3737
• Weighted residual factors for all reflections included in the refinement: 0.3943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.612
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No