Information card for entry 7226733

Structure parameters

• Formula: C76 H76 N8 O12 S4
• Calculated formula: C76 H76 N8 O12 S4
• SMILES: S1c2c(c(ccc2)Sc2c(c(ccc2)Sc2c(c(ccc2)Sc2c(c1ccc2)OCc1ccc(cc1)C(=O)[O-])OCc1ccc(cc1)C(=O)[O-])OCc1ccc(cc1)C(=O)[O-])OCc1ccc(cc1)C(=O)[O-].C1(=[NH+]CCCN1)CCC1=[NH+]CCCN1.C1(=[NH+]CCCN1)CCC1=[NH+]CCCN1
• 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: 40.449 ± 0.01 Å
• b: 10.2346 ± 0.0017 Å
• c: 33.844 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14011 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2248
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No