Information card for entry 4003631

Structure parameters

• Formula: C40 H50 Br2 O8
• Calculated formula: C40 H50 Br2 O8
• SMILES: Brc1c(OC)c(OCCCC)c2c3c(OCCCC)c(OC)c(Br)c4cc(OC)c(OCCCC)c(c34)c3c(OCCCC)c(OC)cc1c23
• Title of publication: Large Aromatic Hydrocarbon Radical Cation with Global Aromaticity and State-Associated Magnetic Activity
• Authors of publication: Guo, Jing; Zhou, Cong; Xie, Sheng; Luo, Shenglian; Gopalakrishna, Tullimilli Y.; Sun, Zhe; Jouha, Jabrane; Wu, Jishan; Zeng, Zebing
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 5927 - 5936
• a: 18.775 ± 0.003 Å
• b: 12.5243 ± 0.0019 Å
• c: 16.115 ± 0.003 Å
• α: 90°
• β: 92.208 ± 0.006°
• γ: 90°
• Cell volume: 3786.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.97 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No