Information card for entry 7043776

Structure parameters

• Formula: C166 H206 La8 N40 O12
• Calculated formula: C166 H206 La8 N40 O12
• SMILES: Cc1cc(C)n2C34C=CC5(n6[n](c(C)cc6C)[La]6789%10%11[O]5[La]5%12%13(n%14[n](c(cc%14C)C)[La]%14%15([n]12)([n]1n%14c(cc1C)C)(n1c(C)cc(C)[n]%151)([O]45)[O]%12c1cc2c([O]4[La]5%12%14([O]%15CCCC%15)([La]%15%16%174([O](c4ccc([O]7%13)cc4)[La]47%13([n]%18c(cc(C)n%15%18)C)n%15[n](c(cc%15C)C)[La]%15%18%19([n]%20c(C)cc(C)n%20C%20(C=CC(n%21[n]%16c(cc%21C)C)([O]%177)C=C%20)[O]4%18)([n]4n%15c(cc4C)C)(n4c(C)cc(C)[n]%194)[O]%13c4cc7c([O]6[La]68([O]8CCCC8)([n]8c(cc(C)n78)C)(n7c(C)cc(C)[n]67)([n]6c(C)cc(C)n96)[n]6c(C)cc(C)n%116)cc4)(n4c(cc(C)[n]%124)C)n4c(C)cc(C)[n]%144)([n]4c(cc(C)n24)C)n2c(C)cc(C)[n]52)cc1)[n]1c(cc(C)n%101)C)C=C3.c1cccc(c1)C.c1(ccccc1)C.c1cccc(c1)C.Cc1ccccc1
• Title of publication: Pyrazolates advance cerium chemistry: a Ce(III)/Ce(IV) redox equilibrium with benzoquinone.
• Authors of publication: Werner, Daniel; Deacon, Glen B.; Junk, Peter C.; Anwander, Reiner
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 15.978 ± 0.003 Å
• b: 36.827 ± 0.006 Å
• c: 14.593 ± 0.003 Å
• α: 90°
• β: 96.918 ± 0.005°
• γ: 90°
• Cell volume: 8524 ± 3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.1669
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No