Information card for entry 4133226

Structure parameters

• Formula: C70 H80 O4
• Calculated formula: C70 H80 O4
• Title of publication: Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large Diradical Character but Still with Reasonable Stability.
• Authors of publication: Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Phan, Hoa; Tanaka, Takayuki; Herng, Tun Seng; Ding, Jun; Osuka, Atsuhiro; Wu, Jishan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14054 - 14058
• a: 17.612 ± 0.002 Å
• b: 17.855 ± 0.002 Å
• c: 18.518 ± 0.002 Å
• α: 103.889 ± 0.006°
• β: 97.137 ± 0.006°
• γ: 91.927 ± 0.006°
• Cell volume: 5597 ± 1.1 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 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: 0.1699
• Residual factor for significantly intense reflections: 0.1534
• Weighted residual factors for significantly intense reflections: 0.3955
• Weighted residual factors for all reflections included in the refinement: 0.4034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No