Information card for entry 1508015

Structure parameters

• Common name: #540-C54Cl8/1
• Formula: C54 Cl8
• Calculated formula: C54 Cl8
• SMILES: ClC12c3c4c5c6c7c8c9C%10(Cl)C(Cl)(c%11c2c2c%12c%13c%14c%15c%16c%17C%18(Cl)c(c3C2(Cl)c%13%17)c2c4c3c6c4c7c6c7c%13c(c%14c%14c%12c%11C%10(Cl)c%14c%13c96)c%15c6c9c(c4c76)c3C2(Cl)C%18(Cl)c%169)c8c15
• Title of publication: Chlorofullerenes featuring triple sequentially fused pentagons.
• Authors of publication: Tan, Yuan-Zhi; Li, Jia; Zhu, Feng; Han, Xiao; Jiang, Wen-Sheng; Huang, Rong-Bin; Zheng, Zhiping; Qian, Zhuo-Zhen; Chen, Rui-Ting; Liao, Zhao-Jiang; Xie, Su-Yuan; Lu, Xin; Zheng, Lan-Sun
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 269 - 273
• a: 18.57 ± 0.003 Å
• b: 10.7448 ± 0.0018 Å
• c: 16.801 ± 0.003 Å
• α: 90°
• β: 110.877 ± 0.003°
• γ: 90°
• Cell volume: 3132.2 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 2
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No