Information card for entry 4027545

Structure parameters

• Formula: C32 H36 N4 O8 S4
• Calculated formula: C32 H36 N4 O8 S4
• SMILES: c12cc(ncn1)S(=O)(=O)Cc1cc(cc(c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)Cc1cc(cc(c1)CS2(=O)=O)C(C)(C)C)C(C)(C)C
• Title of publication: Synthetic and Structural Exploration of [24]Tetrathiacalix[2]arene[2]pyrimidines
• Authors of publication: Mahendra P. Sonawane; Kristof Van Hecke; Jeroen Jacobs; Joice Thomas; Luc Van Meervelt; Wim Dehaen; Wim Van Rossom
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8444 - 8450
• a: 10.17209 ± 0.00014 Å
• b: 18.426 ± 0.0003 Å
• c: 18.4308 ± 0.0003 Å
• α: 90°
• β: 90.2749 ± 0.0013°
• γ: 90°
• Cell volume: 3454.46 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No