Information card for entry 4027657

Structure parameters

• Common name: hexamidemacrocycle dichloroethane solvate
• Formula: C82 H74 Cl16 N6 O18 S6
• Calculated formula: C74 H94 Cl7.876 N6 O18 S6
• 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: 14.132 ± 0.004 Å
• b: 14.31 ± 0.004 Å
• c: 15.368 ± 0.004 Å
• α: 64.256 ± 0.006°
• β: 84.342 ± 0.007°
• γ: 64.504 ± 0.006°
• Cell volume: 2511.8 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No