Information card for entry 7023035

Structure parameters

• Formula: C48 H38 N4 O5 S4
• Calculated formula: C48 H38 N4 O5 S4
• SMILES: S1c2c(c(ccc2)Sc2c(c(ccc2)Sc2c(c(ccc2)Sc2c(c1ccc2)OCc1ncccc1)OCc1ncccc1)OCc1ncccc1)OCc1ncccc1.O
• 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: 10.732 ± 0.0004 Å
• b: 18.8313 ± 0.0007 Å
• c: 22.5452 ± 0.0008 Å
• α: 70.428 ± 0.002°
• β: 83.211 ± 0.002°
• γ: 81.95 ± 0.002°
• Cell volume: 4238.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1725
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No