Information card for entry 7216449

Structure parameters

• Formula: C121 H176 N10 O61 S8
• Calculated formula: C120.75 H124 N10 O61 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: 14.6443 ± 0.0004 Å
• b: 19.4468 ± 0.0006 Å
• c: 26.594 ± 0.001 Å
• α: 99.79 ± 0.002°
• β: 90.699 ± 0.001°
• γ: 107.796 ± 0.004°
• Cell volume: 7089.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1756
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2716
• Weighted residual factors for all reflections included in the refinement: 0.3107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No