Information card for entry 1553742

Structure parameters

• Formula: C11 H8 N O2 S
• Calculated formula: C22 H16 N2 O4 S2
• SMILES: c1(ccccc1)S(=O)(=O)n1ccc(C#Cc2ccn(S(=O)(=O)c3ccccc3)c2)c1
• 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: 5.69674 ± 0.00011 Å
• b: 8.92923 ± 0.00016 Å
• c: 19.6982 ± 0.0005 Å
• α: 90°
• β: 94.927 ± 0.002°
• γ: 90°
• Cell volume: 998.3 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No