Information card for entry 4504444

Structure parameters

• Formula: C40 H54 N2.5 O25 S4
• Calculated formula: C39.75 H29 N2.5 O25 S4
• Title of publication: Comparable Inclusion and Aggregation Structures ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon Complexation with Quinoline Guests
• Authors of publication: Liu, Yu; Chen, Kun; Guo, Dong-Sheng; Li, Qiang; Song, Hai-Bin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2601
• a: 12.3509 ± 0.0018 Å
• b: 13.869 ± 0.002 Å
• c: 16.973 ± 0.003 Å
• α: 69.059 ± 0.002°
• β: 76.398 ± 0.002°
• γ: 82.312 ± 0.002°
• Cell volume: 2635.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1506
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.3142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No