Information card for entry 4132757

Structure parameters

• Formula: C74 H96 N8
• Calculated formula: C74 H96 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: 21.3574 ± 0.0004 Å
• b: 13.0173 ± 0.0002 Å
• c: 23.82 ± 0.0005 Å
• α: 90°
• β: 93.95 ± 0.007°
• γ: 90°
• Cell volume: 6606.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.114
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No