Information card for entry 4127456

Structure parameters

• Chemical name: Heptabenzo[a,d,g,j,m,p,s][7]circulene
• Formula: C58.5 H30.5 Cl7.5
• Calculated formula: C58.5 H29 Cl7.5
• Title of publication: Synthesis, Structures, and Properties of Heptabenzo[7]circulene and Octabenzo[8]circulene.
• Authors of publication: Pun, Sai Ho; Wang, Yujing; Chu, Ming; Chan, Chi Kit; Li, Yuke; Liu, Zhifeng; Miao, Qian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9680 - 9686
• a: 9.8876 ± 0.0005 Å
• b: 13.0506 ± 0.0007 Å
• c: 18.7229 ± 0.001 Å
• α: 69.6938 ± 0.0016°
• β: 89.6815 ± 0.0015°
• γ: 80.3472 ± 0.0015°
• Cell volume: 2230.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No