Information card for entry 8000549

Structure parameters

• Formula: C70 H50 N4 O4
• Calculated formula: C70 H50 N4 O4
• Title of publication: Double Heterohelicenes Composed of Benzo[<i>b</i>]- and Dibenzo[<i>b</i>,<i>i</i>]phenoxazine: A Comprehensive Comparison of Their Electronic and Chiroptical Properties.
• Authors of publication: Sakamaki, Daisuke; Tanaka, Shunya; Tanaka, Katsuki; Takino, Mayu; Gon, Masayuki; Tanaka, Kazuo; Hirose, Takashi; Hirobe, Daichi; Yamamoto, Hiroshi M.; Fujiwara, Hideki
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 38
• Pages of publication: 9283 - 9292
• a: 10.7291 ± 0.0002 Å
• b: 12.2843 ± 0.0003 Å
• c: 19.3087 ± 0.0004 Å
• α: 90°
• β: 93.931 ± 0.002°
• γ: 90°
• Cell volume: 2538.89 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No