Information card for entry 1508017

Structure parameters

• Common name: #4169-C66Cl6/3
• Formula: C66 Cl6
• Calculated formula: C66 Cl6
• SMILES: ClC12c3c4c5c6c7c8c9c%10c%11c%12c(C%13(Cl)C%14(Cl)C%12(Cl)c%12c%15c%16c%17c(c2c2c%18c%19c%20c%21c%22c%23c%24c%25c%26c%27c(c%10c8c8c%10c7c7c6c3c2c%20c7c%21c%10c(c%22%25)c%278)c2c%11c%12c3c%16c(c(c%19%23)c%17%18)c%24c3c%262)C%15(Cl)C%14=C1C4%13Cl)c59
• 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: 10.812 ± 0.002 Å
• b: 19.202 ± 0.004 Å
• c: 17.156 ± 0.004 Å
• α: 90°
• β: 105.162 ± 0.004°
• γ: 90°
• Cell volume: 3437.8 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No