Information card for entry 1514508

Structure parameters

• Formula: C72 H2 Cl16
• Calculated formula: C72 H2 Cl16
• SMILES: ClC12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14C%15(Cl)c%16c%17c%18c%19c%20c%21c%22c%23c(c1c1C4(Cl)C4(Cl)c5c5c%24c%25c(c%19c%16c%24C%15(Cl)c%15c5c6c9c%11c%14%15)c%21c%23c1c4%25)c1c2c2c4C5(Cl)c6c9C%11(Cl)c(c%22c1c4%11)c%20C%18(Cl)c9c(C%13%17Cl)c%12c6c%10c5c8C2(Cl)c37.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography
• Authors of publication: Tan, Yuan-Zhi; Li, Jia; Du, Ming-Yue; Lin, Shui-Chao; Xie, Su-Yuan; Lu, Xin; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 2967
• a: 11.049 ± 0.003 Å
• b: 13.43 ± 0.004 Å
• c: 18.364 ± 0.005 Å
• α: 105.567 ± 0.004°
• β: 91.091 ± 0.004°
• γ: 106.254 ± 0.004°
• Cell volume: 2507 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No