Information card for entry 7226732

Structure parameters

• Formula: C138 H196 N16 O21 S16
• Calculated formula: C138 H196 N16 O21 S16
• Title of publication: Molecular tectonics: tetracarboxythiacalix[4]arene derivatives as tectons for the formation of hydrogen-bonded networks
• Authors of publication: Ovsyannikov, A. S.; Lang, M. N.; Ferlay, S.; Solovieva, S. E.; Antipin, I. S.; Konovalov, A. I.; Kyritsakas, N.; Hosseini, M. W.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 8622
• a: 41.2998 ± 0.0017 Å
• b: 16.5977 ± 0.0007 Å
• c: 29.4977 ± 0.0011 Å
• α: 90°
• β: 125.525 ± 0.001°
• γ: 90°
• Cell volume: 16456.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2029
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2986
• Weighted residual factors for all reflections included in the refinement: 0.3609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No