Information card for entry 4345705

Structure parameters

• Formula: C98 Cl22
• Calculated formula: C98 Cl22
• SMILES: ClC12c3c4c5c6c7c8C9(Cl)c%10c%11c%12c%13c%14c%15c%16c%12c%12c%10C%10(Cl)c%17c%18C%19(Cl)C%10=C9C9(Cl)c%10c%20c%21C%22(Cl)c%23c%24c%25c%26c%27c%23C%23(Cl)c%21c(c%19%10)C%10(Cl)C%23=C%19C%21(Cl)c%23c%28c%29c%30c%31c%32c%33c%34C%35(Cl)c%36c%37c%38c(c(C%25(Cl)C%38(Cl)c%25c(c%32c%29c(c%23C%27%19Cl)c%26%25)C%33%37Cl)c3C%24(Cl)C%22=C1C%20(Cl)c(c26)c89)c4c%36C1(Cl)C(=C%35C%14(Cl)c%34c%31C%15(Cl)c%30c2C%16(Cl)C%12(Cl)c%17c(c%21c%18%10)c%282)C%13(Cl)c(c7%11)c51
• Title of publication: New Isolated-Pentagon-Rule Isomers of Fullerene C98 Captured as Chloro Derivatives.
• Authors of publication: Jin, Fei; Yang, Shangfeng; Troyanov, Sergey I.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 4780 - 4783
• a: 12.949 ± 0.001 Å
• b: 12.996 ± 0.001 Å
• c: 21.693 ± 0.001 Å
• α: 91.76 ± 0.01°
• β: 101.71 ± 0.01°
• γ: 104.29 ± 0.01°
• Cell volume: 3451.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3151
• Residual factor for significantly intense reflections: 0.1609
• Weighted residual factors for significantly intense reflections: 0.3607
• Weighted residual factors for all reflections included in the refinement: 0.3895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.351
• Diffraction radiation wavelength: 0.895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No