Information card for entry 4028470

Structure parameters

• Formula: C86 H83.25 O6
• Calculated formula: C86 H83.25 O6
• Title of publication: Hexadecadehydrodibenzo[20]-, Tetracosadehydrotribenzo[30]-, and Dotriacontadehydrotetrabenzo[40]annulenes: Syntheses, Characterizations, Electronic Properties, and Self-Associations
• Authors of publication: Shin-ichiro Kato; Nobutaka Takahashi; Yosuke Nakamura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7658 - 7663
• a: 15.0672 ± 0.0003 Å
• b: 16.1877 ± 0.0003 Å
• c: 33.1869 ± 0.0006 Å
• α: 89.496 ± 0.006°
• β: 77.803 ± 0.005°
• γ: 64.751 ± 0.005°
• Cell volume: 7125.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.1341
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No