Information card for entry 4130212

Structure parameters

• Formula: C66 H56 S4
• Calculated formula: C66 H56 S4
• Title of publication: Synthesis and Structural Features of Quadruple Helicenes: Highly Distorted π Systems Enabled by Accumulation of Helical Repulsions.
• Authors of publication: Fujikawa, Takao; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3587 - 3595
• a: 17.2313 ± 0.0019 Å
• b: 12.0935 ± 0.0011 Å
• c: 25.119 ± 0.003 Å
• α: 90°
• β: 106.951 ± 0.002°
• γ: 90°
• Cell volume: 5007.1 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No