Information card for entry 4030828

Structure parameters

• Formula: C92.54 H120.54 Cl1.63 O16
• Calculated formula: C92.543 H120.543 Cl1.629 O16
• Title of publication: Hybrid [n]Arenes through Thermodynamically Driven Macrocyclization Reactions.
• Authors of publication: Boinski, Tomasz; Cieszkowski, Artur; Rosa, Bartłomiej; Szumna, Agnieszka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3488
• a: 15.068 ± 0.0004 Å
• b: 23.3472 ± 0.0006 Å
• c: 24.7931 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8722.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2677
• Weighted residual factors for all reflections included in the refinement: 0.2767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No