Information card for entry 1508016

Structure parameters

• Common name: #864-C56Cl12/2
• Formula: C59.5 H4 Cl12
• Calculated formula: C59.5 H4 Cl12
• SMILES: C12C3(C4(C5(C6(c7c8c9c%10c%11c%12c%13c%14c%15C%16(C%17(c%14c%14C%18(c%19c(c%20C(c%21c%22c%23c(C%24(C%25(c(c%10C8(c(c%23%25)c6%21)Cl)c%12c%15%24)Cl)Cl)c%16c(c%17%19)c%20%22)(C=25)Cl)C1(c1c%18c2c5c(c31)c(c9c5c%11c%13c%142)c47)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.Cc1ccccc1
• 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: 17.919 ± 0.003 Å
• b: 36.241 ± 0.006 Å
• c: 12.291 ± 0.002 Å
• α: 90°
• β: 90.174 ± 0.003°
• γ: 90°
• Cell volume: 7982 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.1215
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No