Information card for entry 4347168

Structure parameters

• Formula: C81 H8 Cl10
• Calculated formula: C81 H8 Cl10
• SMILES: ClC12c3c4c5c6c7c8C5(Cl)c5c9C4(Cl)c4c%10c9c9C%11(Cl)C%12(Cl)c%13c%14C%11(Cl)C%11(Cl)c%15c%16c%14c%14c%17c%18c%19c%20c%21c%22c(c7c7c%22c%22c(c%23c%15C(Cl)(c5c9%11)c8c7%23)c%16c%17c%20%22)c5c7c8c(c1c1C9(Cl)c%11c%15c(c%18c%16c%19c(c%217)c8c1c%11%16)c%14c%13C%15(Cl)c(c%10%12)c9c24)c3c65.c1c(cccc1)C
• Title of publication: Capturing the Fused-Pentagon C74 by Stepwise Chlorination.
• Authors of publication: Gao, Cong-Li; Abella, Laura; Tan, Yuan-Zhi; Wu, Xin-Zhou; Rodríguez-Fortea, Antonio; Poblet, Josep M.; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 6861 - 6865
• a: 10.2877 ± 0.0007 Å
• b: 19.4374 ± 0.001 Å
• c: 23.946 ± 0.0011 Å
• α: 90°
• β: 95.177 ± 0.005°
• γ: 90°
• Cell volume: 4768.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0804
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No