Information card for entry 4030827

Structure parameters

• Formula: C36 H40 O8
• Calculated formula: C36 H40 O8
• SMILES: O(c1c2cc(c(OC)c1)Cc1cc(OC)c(OC)cc1Cc1c(OC)cc(OC)c(c1)Cc1c(OC)cc(OC)c(c1)C2)C
• 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: 8.5228 ± 0.0002 Å
• b: 33.0695 ± 0.0008 Å
• c: 11.6141 ± 0.0003 Å
• α: 90°
• β: 108.023 ± 0.003°
• γ: 90°
• Cell volume: 3112.76 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No