Information card for entry 7118119

Structure parameters

• Formula: C41 H52 N2 O S2
• Calculated formula: C40.5 H12 N2 O0.5 S2
• Title of publication: A double hetero[4]helicene composed of two phenothiazines: synthesis, structural properties, and cationic states
• Authors of publication: Daisuke Sakamaki; Daisuke Kumano; Eiji Yashim; Shu Seki
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 17237
• a: 23.0126 ± 0.0005 Å
• b: 29.0068 ± 0.0006 Å
• c: 22.0641 ± 0.0004 Å
• α: 90°
• β: 104.716 ± 0.0007°
• γ: 90°
• Cell volume: 14245.1 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.3091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No