Information card for entry 8000550

Structure parameters

• Formula: C35 H26 N2 O2
• Calculated formula: C35 H26 N2 O2
• 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: 8.6191 ± 0.0006 Å
• b: 11.0586 ± 0.0009 Å
• c: 12.8995 ± 0.0009 Å
• α: 96.722 ± 0.007°
• β: 92.205 ± 0.007°
• γ: 90.967 ± 0.006°
• Cell volume: 1219.88 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No