Information card for entry 4027544

Structure parameters

• Formula: C46 H48 N4 S6
• Calculated formula: C46 H48 N4 S6
• SMILES: c12cc(nc(n1)SCc1ccccc1)SCc1cc(cc(CSc3cc(nc(n3)SCc3ccccc3)SCc3cc(cc(CS2)c3)C(C)(C)C)c1)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: 15.0414 ± 0.0006 Å
• b: 8.2503 ± 0.0003 Å
• c: 33.904 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4207.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No