Information card for entry 1513949

Structure parameters

• Formula: C121 H108 Cl2 O4
• Calculated formula: C121 H108 Cl2 O4
• SMILES: O1Cc2c3c(c(c(c2C1)c1ccc(c2ccc(c4ccc(c5c6COCc6c(c6ccc(c7ccc(c8ccc3cc8)cc7)cc6)c(c5CC)CC)cc4)cc2)cc1)CC)CC.ClCCl
• Title of publication: Synthesis of substituted [8]cycloparaphenylenes by [2 + 2 + 2] cycloaddition.
• Authors of publication: Tran-Van, Anne-Florence; Huxol, Elena; Basler, Jonathan M.; Neuburger, Markus; Adjizian, Jean-Joseph; Ewels, Chris P.; Wegner, Hermann A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1594 - 1597
• a: 19.4814 ± 0.0018 Å
• b: 18.4101 ± 0.0014 Å
• c: 18.5749 ± 0.0015 Å
• α: 90°
• β: 99.456 ± 0.006°
• γ: 90°
• Cell volume: 6571.4 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.1478
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections: 0.2421
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No