Information card for entry 7154699

Structure parameters

• Formula: C157 H59 Cl3 N2
• Calculated formula: C157 H59 Cl3 N2
• SMILES: N1([C@@H]2C34C5(C6c7c8C4c4c9c%10c%11c%12c%13c%10c%10c(c%14c7c7c%15c%16c%17c%18c%19c%20c%21c(c%13c%20c%13c%20c%22c%23c%24c%25c%26c(C%273[C@@](c3ccccc3)(C3%27c(c(c%22c%12%13)c%11c43)c%23%26)CCC2)c5c2C3(C45c%11c%12c%13c%22c%23c%26c(c%27c%28c%29c%30c%31C%32%33[C@]%34(C%35%32c%32c%36c%37c%38c%39c%40c%41c%42c%43c%44c(C%42C%42%30CN([C@@H](CCC%34)C%33%42C%41c%32%39)CCCCCC)c%29c(C4%28C673)c3c%44c4c(c%113)c3c%12c6c%22c(c%37c7c%38c%11c(c4c%43c%40%11)c3c67)c%23c%36c%35c%26c%27%31)c3ccccc3)c5%13)c%16c(c%252)c%18c%24c%19%20)c%10c%14c%15c%17%21)c89)C1)CCCCCC.ClC(Cl)Cl.N1([C@H]2C34C5(C6c7c8C4c4c9c%10c%11c%12c%13c%10c%10c(c%14c7c7c%15c%16c%17c%18c%19c%20c%21c(c%13c%20c%13c%20c%22c%23c%24c%25c%26c(C%273[C@](c3ccccc3)(C3%27c(c(c%22c%12%13)c%11c43)c%23%26)CCC2)c5c2C3(C45c%11c%12c%13c%22c%23c%26c(c%27c%28c%29c%30c%31C%32%33[C@@]%34(C%35%32c%32c%36c%37c%38c%39c%40c%41c%42c%43c%44c(C%42C%42%30CN([C@H](CCC%34)C%33%42C%41c%32%39)CCCCCC)c%29c(C4%28C673)c3c%44c4c(c%113)c3c%12c6c%22c(c%37c7c%38c%11c(c4c%43c%40%11)c3c67)c%23c%36c%35c%26c%27%31)c3ccccc3)c5%13)c%16c(c%252)c%18c%24c%19%20)c%10c%14c%15c%17%21)c89)C1)CCCCCC.ClC(Cl)Cl
• Title of publication: Regioselective synthesis of fullerene multiadducts via tether-directed 1,3-dipolar cycloaddition.
• Authors of publication: Zhang, Bolong; White, Jonathan M.; Jones, David J.; Wong, Wallace W. H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10505 - 10510
• a: 17.53 ± 0.003 Å
• b: 9.8 ± 0.002 Å
• c: 26.749 ± 0.005 Å
• α: 90°
• β: 92.39 ± 0.03°
• γ: 90°
• Cell volume: 4591.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.1435
• Weighted residual factors for significantly intense reflections: 0.3772
• Weighted residual factors for all reflections included in the refinement: 0.4076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.579
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No