Information card for entry 4132759

Structure parameters

• Formula: C78 H88.34 F12 N8 O2.17 P2
• Calculated formula: C78 H88.344 F12 N8 O2.172 P2
• 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: 18.9374 ± 0.0003 Å
• b: 19.0517 ± 0.0004 Å
• c: 20.3855 ± 0.0004 Å
• α: 90°
• β: 106.369 ± 0.008°
• γ: 90°
• Cell volume: 7056.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No