Information card for entry 4132758

Structure parameters

• Formula: C74 H80 N8
• Calculated formula: C74 H80 N8
• Title of publication: Synthesis, Structures, and Properties of Core-Expanded Azacoronene Analogue: A Twisted π-System with Two N-Doped Heptagons.
• Authors of publication: Oki, Kosuke; Takase, Masayoshi; Mori, Shigeki; Shiotari, Akitoshi; Sugimoto, Yoshiaki; Ohara, Keishi; Okujima, Tetsuo; Uno, Hidemitsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 33
• Pages of publication: 10430 - 10434
• a: 15.6996 ± 0.0014 Å
• b: 18.0988 ± 0.0015 Å
• c: 22.34 ± 0.002 Å
• α: 94.624 ± 0.007°
• β: 93.167 ± 0.007°
• γ: 97.221 ± 0.007°
• Cell volume: 6263.2 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No