Information card for entry 4021793

Structure parameters

• Formula: C40 H38 N6 O8 S4
• Calculated formula: C40 H38 N6 O8 S4
• SMILES: c12cccc3Sc4cccc5c4OCC(=O)NCCNC(=O)COc4c(S1)cccc4Sc1cccc(S5)c1OCC(=O)NCCNC(=O)COc23.N#CC.N#CC
• 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: 13.156 ± 0.0002 Å
• b: 15.007 ± 0.0002 Å
• c: 21.406 ± 0.0004 Å
• α: 90°
• β: 106.766 ± 0.001°
• γ: 90°
• Cell volume: 4046.58 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0662
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No