Information card for entry 4503880

Structure parameters

• Chemical name: Cone 5,11,17,23-Tetrakis(thioacetyl)-25,26,27,28-tetra-i-propoxycalix[4]arene
• Formula: C48 H56 O8 S4
• Calculated formula: C48 H56 O8 S4
• SMILES: S(c1cc2c(OC(C)C)c(c1)Cc1cc(SC(=O)C)cc(c1OC(C)C)Cc1cc(SC(=O)C)cc(c1OC(C)C)Cc1cc(SC(=O)C)cc(c1OC(C)C)C2)C(=O)C
• Title of publication: Synthesis and self-assembly of thio derivatives of calix[4]arene on noble metal surfaces.
• Authors of publication: Genorio, Bostjan; He, Tao; Meden, Anton; Polanc, Slovenko; Jamnik, Janko; Tour, James M.
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2008
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 11523 - 11532
• a: 10.4178 ± 0.0001 Å
• b: 18.8714 ± 0.0002 Å
• c: 24.8164 ± 0.0003 Å
• α: 94.0407 ± 0.0005°
• β: 101.205 ± 0.0005°
• γ: 97.7243 ± 0.0006°
• Cell volume: 4718.97 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections: 1.027
• 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