Information card for entry 4027658

Structure parameters

• Formula: C76 H62 Cl20 N6 O18 S6
• Calculated formula: C68 H82 Cl4 N6 O18 S6
• SMILES: c12c(cc(CC(=O)Nc3c(cc(s3)CC(=O)Nc3sc(cc3C(=O)OC(C)(C)C)CC(=O)Nc3c(cc(CC(=O)Nc4c(cc(s4)CC(=O)Nc4sc(cc4C(=O)OC(C)(C)C)CC(=O)N2)C(=O)OC(C)(C)C)s3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1)C(=O)OC(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Linear and Cyclic Amides with a Thiophene Backbone: Ultrasound-Promoted Synthesis and Crystal Structures
• Authors of publication: Thien H. Ngo; Hülya Berndt; Dieter Lentz; Hans-Ulrich Reissig
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9676 - 9683
• a: 14.191 ± 0.004 Å
• b: 14.2 ± 0.004 Å
• c: 15.362 ± 0.004 Å
• α: 62.692 ± 0.007°
• β: 70.565 ± 0.007°
• γ: 61.665 ± 0.006°
• Cell volume: 2394.8 ± 1.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No