Information card for entry 4127457

Structure parameters

• Chemical name: 2,11,18,27-Tetra(tert-butyl)octabenzo[a, d, g, j, m, p, s, v][8]circulene
• Formula: C82 H64 S4
• Calculated formula: C82 H64 S4
• 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: 20.4908 ± 0.0014 Å
• b: 20.5122 ± 0.0014 Å
• c: 29.522 ± 0.002 Å
• α: 90°
• β: 96.355 ± 0.004°
• γ: 90°
• Cell volume: 12332.2 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1776
• Residual factor for significantly intense reflections: 0.1505
• Weighted residual factors for significantly intense reflections: 0.3529
• Weighted residual factors for all reflections included in the refinement: 0.3719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No