Information card for entry 7708486

Structure parameters

• Formula: C282 H340 Cl2 Li10 N9 O30 Pb8
• Calculated formula: C282 H340 Cl2 Li10 N9 O30 Pb8
• SMILES: c12c3cc(cc1Cc1c4c(Cc5c6c(Cc7c8c(Cc9c%10c(Cc%11c(c(C3)cc(c%11)C(C)(C)C)[O]3%11[Li]%12%13[O]%14%10[Pb]%10%15[O]%16c%17c%18Cc%19c%20c(cc(c%19)C(C)(C)C)Cc%19c%21c(Cc%22c(c(Cc%23c%24c(Cc%25c(c(Cc%17cc(c%18)C(C)(C)C)cc(c%25)C(C)(C)C)[O]%17[Pb]([O]%10%24)([O]%10c%18c%24cc(cc%18Cc%18c%25c(cc(c%18)C(C)(C)C)Cc%18c%26c(cc(c%18)C(C)(C)C)Cc%18c%27c(cc(c%18)C(C)(C)C)Cc%18c%28c(cc(c%18)C(C)(C)C)Cc%18c(c(cc(c%18)C(C)(C)C)C%24)[O]%18[Pb]%24([O]%25[Pb]%17%10Cl)[O]%10%17c%25c%29cc(cc%25Cc%25c%30c(cc(c%25)C(C)(C)C)Cc%25c%31c(cc(c%25)C(C)(C)C)Cc%25c%32c(cc(c%25)C(C)(C)C)Cc%25c%33c(cc(c%25)C(C)(C)C)Cc%25c(c(cc(c%25)C(C)(C)C)C%29)[O]%25[Li]([N]#CC)([O]%27[Li]([N]#CC)([N]#CC)[OH2])[O]%28[Pb]%18[O]%24[Li]%10%25[O]%26[Li]%10([O]%32[Pb](O%31)[O]%10[Li]%17O%30)[O]%33)C(C)(C)C)C(C)(C)C)Cl)cc(c%23)C(C)(C)C)cc(c%22)C(C)(C)C)[O]%10%12[Li]%12([O]2[Li]3%10[O]%21[Li]%11([O]%20[Pb]%16[O]%13%15)[N]#CC)[O]4[Pb](O6)[O]%12[Li]%14([OH]8)[OH2])cc(c%19)C(C)(C)C)cc(c9)C(C)(C)C)cc(c7)C(C)(C)C)cc(c5)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Lead calix[n]arenes (n=4, 6, 8): Structures and ring opening homo-/co-polymerization capability for cyclic esters
• Authors of publication: Xing, Tian; Prior, Timothy J.; Redshaw, Carl
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 23.1594 ± 0.0004 Å
• b: 25.7268 ± 0.0004 Å
• c: 28.7875 ± 0.0006 Å
• α: 69.691 ± 0.002°
• β: 72.882 ± 0.002°
• γ: 85.768 ± 0.001°
• Cell volume: 15365.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No