Information card for entry 4133225

Structure parameters

• Formula: C99 H67 Cl8 N
• Calculated formula: C99 H68 Cl8 N
• 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: 13.0759 ± 0.0009 Å
• b: 13.57 ± 0.0011 Å
• c: 22.569 ± 0.0016 Å
• α: 74.875 ± 0.006°
• β: 89.235 ± 0.006°
• γ: 89.21 ± 0.006°
• Cell volume: 3865.4 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2775
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.2877
• Weighted residual factors for all reflections included in the refinement: 0.4086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No