Information card for entry 1574397

Structure parameters

• Chemical name: 21
• Formula: C58 H54 Cl6
• Calculated formula: C58 H54 Cl6
• Title of publication: Functionalization and solubilization of polycyclic aromatic compounds by sulfoniumization
• Authors of publication: Erchinger, Johannes E.; Okumura, Tsubasa; Nakata, Kanami; Shimizu, Daisuke; Daniliuc, Constanstin G.; Amaike, Kazuma; Glorius, Frank; Itami, Kenichiro; Ito, Hideto
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 8262 - 8267
• a: 20.8136 ± 0.0018 Å
• b: 6.0124 ± 0.0004 Å
• c: 21.4653 ± 0.0018 Å
• α: 90°
• β: 116.226 ± 0.01°
• γ: 90°
• Cell volume: 2409.6 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1094
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No