Information card for entry 1568627

Structure parameters

• Common name: (±)-3a
• Chemical name: [2.2]Triphenylenophane
• Formula: C58 H46 N2 O6 S2
• Calculated formula: C58 H46 N2 O6 S2
• 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: 13.3238 ± 0.0006 Å
• b: 20.1104 ± 0.0007 Å
• c: 16.9292 ± 0.0007 Å
• α: 90°
• β: 96.463 ± 0.004°
• γ: 90°
• Cell volume: 4507.3 ± 0.3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.1235
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No