Information card for entry 1568628

Structure parameters

• Common name: (±)-3e
• Chemical name: [2.2][5]Helicenophane
• Formula: C70 H52 O2
• Calculated formula: C70 H52 O2
• Title of publication: Stereoselective synthesis of [2.2]triphenylenophanes <i>via</i> intramolecular double [2 + 2 + 2] cycloadditions.
• Authors of publication: Kawai, Yuya; Nogami, Juntaro; Nagashima, Yuki; Tanaka, Ken
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3963 - 3972
• a: 12.9227 ± 0.0004 Å
• b: 24.0368 ± 0.0007 Å
• c: 17.132 ± 0.0005 Å
• α: 90°
• β: 97.506 ± 0.003°
• γ: 90°
• Cell volume: 5275.9 ± 0.3 ų
• Cell temperature: 210 K
• Ambient diffraction temperature: 210 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: 0.1502
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No