Information card for entry 4021794

Structure parameters

• Formula: C64 H57.2 N4 O10 S4
• Calculated formula: C64 H57.2 N4 O10 S4
• SMILES: S1c2cc(cc3Sc4cc(cc5Sc6cc(cc(Sc7cc(cc1c7OCC(=O)NCCNC(=O)COc45)c1ccccc1)c6OCC(=O)NCCNC(=O)COc23)c1ccccc1)c1ccccc1)c1ccccc1.O=C(OCC)C
• Title of publication: Synthesis of Unique Cagelike Thiacalix[4]arene Derivatives in a 1,3-Alternate Conformation
• Authors of publication: Václav Št'astný; Ivan Stibor; Ivana Císarřová; Jan Sýkora; Michaela Pojarová; Pavel Lhoták
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5404 - 5406
• a: 13.38 ± 0.0003 Å
• b: 14.444 ± 0.0003 Å
• c: 15.927 ± 0.0004 Å
• α: 78.831 ± 0.0014°
• β: 70.965 ± 0.0011°
• γ: 87.133 ± 0.0014°
• Cell volume: 2854.36 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0623
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No