Information card for entry 4103043

Structure parameters

• Common name: C1-#23863-C78(C6H5CH2OO)Cl7
• Formula: C85 H7 Cl7 O2
• Calculated formula: C85 H7 Cl7 O2
• SMILES: ClC12c3c4C5(Cl)c6c1c1C7(Cl)c8c9C%10(Cl)c%11c%12c%13c%14C%10(Cl)C%10(Cl)C%15(Cl)c%16c%17c%18c%19c%20c%21c%22C(OOCC%23CCCCC%23)(c%23c5c5c4c4c%24c%25c%26c%27c%28c%24c%24c4c3c(c%12c%24c3c%28c4c%12c%24c(c(c4c%133)c%14%15)c%16c%19c3c%24c(c%27%12)c4c(c%203)c%22c%23c(c%264)c5%25)c2c7%11)c6c2c1c8c(c%18c%212)c%17c9%10
• Title of publication: Pentagon-Fused Hollow Fullerene in C78 Family Retrieved by Chlorination
• Authors of publication: Yuan-Zhi Tan; Jia Li; Ting Zhou; Yu-Qi Feng; Shui-Chao Lin; Xin Lu; Zhuang-Ping Zhan; Su-Yuan Xie; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12648 - 12652
• a: 10.2451 ± 0.0004 Å
• b: 18.7518 ± 0.0007 Å
• c: 29.8201 ± 0.0013 Å
• α: 90°
• β: 91.639 ± 0.003°
• γ: 90°
• Cell volume: 5726.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1275
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No