Information card for entry 7226730

Structure parameters

• Formula: C57 H73 Cl3 O12 S4
• Calculated formula: C57 H73 Cl3 O12 S4
• SMILES: S1c2c(c(cc(c2)C(C)(C)C)Sc2c(c(cc(c2)C(C)(C)C)Sc2c(c(cc(c2)C(C)(C)C)Sc2c(c1cc(c2)C(C)(C)C)OCCCC(=O)O)OCCCC(=O)O)OCCCC(=O)O)OCCCC(=O)O.C(Cl)(Cl)Cl
• 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: 15.1566 ± 0.0009 Å
• b: 13.6474 ± 0.0007 Å
• c: 28.4065 ± 0.0019 Å
• α: 90°
• β: 92.503 ± 0.002°
• γ: 90°
• Cell volume: 5870.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1787
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No