Information card for entry 4128675

Structure parameters

• Formula: C30 H20 Br2
• Calculated formula: C30 H20 Br2
• SMILES: Brc1cc2C(c3cc(Br)c4cccc5c6cccc1c6c2c3c45)c1c(cc(cc1C)C)C
• Title of publication: Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped Fragment of Fullerene C₇₀ with Global Antiaromaticity.
• Authors of publication: Zou, Ya; Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Han, Yi; Jiang, Qing; Wu, Jishan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7266 - 7270
• a: 8.8193 ± 0.0011 Å
• b: 10.9345 ± 0.0012 Å
• c: 11.7593 ± 0.0012 Å
• α: 95.837 ± 0.004°
• β: 91.786 ± 0.004°
• γ: 109.762 ± 0.003°
• Cell volume: 1059.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No