Information card for entry 7023037

Structure parameters

• Formula: C48 H36 N4 O4 S4
• Calculated formula: C48 H36 N4 O4 S4
• SMILES: c12c(c(ccc1)Sc1c(OCc3ccncc3)c(Sc3c(c(ccc3)Sc3c(c(S2)ccc3)OCc2ccncc2)OCc2ccncc2)ccc1)OCc1ccncc1
• Title of publication: Molecular tectonics: p-H-thiacalix[4]arene pyridyl appended positional isomers as tectons for the formation of 1D and 2D mercury coordination networks.
• Authors of publication: Ovsyannikov, A.; Ferlay, S.; Solovieva, S. E.; Antipin, I. S.; Konovalov, A. I.; Kyritsakas, N.; Hosseini, M. W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 27
• Pages of publication: 9946 - 9953
• a: 23.3704 ± 0.0005 Å
• b: 12.3507 ± 0.0003 Å
• c: 16.9803 ± 0.0007 Å
• α: 90°
• β: 120.731 ± 0.001°
• γ: 90°
• Cell volume: 4213 ± 0.2 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: 0.0674
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No