Information card for entry 1562375

Structure parameters

• Common name: Anthraquinone
• Chemical name: 9,10-Anthracenedione
• Formula: C14 H8 O2
• Calculated formula: C14 H8 O2
• SMILES: C1(=O)c2ccccc2C(=O)c2ccccc12
• Title of publication: Unexpected Formation of 1,2- and 1,4-Bismethoxyl Sc3N@Ih-C80 Derivatives via Regioselective Anion Addition: Unambiguous Structural Identification and Mechanism Study
• Authors of publication: Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiao-Ming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang; Lu, Xing
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.8662 ± 0.0004 Å
• b: 3.966 ± 0.0003 Å
• c: 15.7823 ± 0.0011 Å
• α: 90°
• β: 102.696 ± 0.006°
• γ: 90°
• Cell volume: 480.33 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 0.02 K
• Number of distinct elements: 3
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No