Information card for entry 1553743

Structure parameters

• Formula: C67.5 H66 Cl3 N O2 S
• Calculated formula: C67.5 H66 Cl3 N O2 S
• SMILES: O=S(=O)(c1ccccc1)n1ccc2c3c4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc6c7cc(cc8c9c%10c(c(c4c56)c78)c3c3c(cc(C(C)(C)C)cc3c%10cc(c9)C(C)(C)C)c12)C(C)(C)C.ClCCl.C(Cl)Cl
• Title of publication: Unexpected formation of [5]helicenes from hexaarylbenzenes containing pyrrole moieties
• Authors of publication: Ammon, Felix; Sauer, Stephanie Theresia; Lippert, Rainer; Lungerich, Dominik; Reger, David; Hampel, Frank; Jux, Norbert
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 861
• a: 14.0225 ± 0.0007 Å
• b: 15.4902 ± 0.001 Å
• c: 15.6494 ± 0.0005 Å
• α: 109.303 ± 0.004°
• β: 105.791 ± 0.004°
• γ: 106.459 ± 0.005°
• Cell volume: 2814.2 ± 0.3 ų
• Cell temperature: 152.7 ± 1 K
• Ambient diffraction temperature: 152.7 ± 1 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: 0.0797
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No