Information card for entry 7027815

Structure parameters

• Formula: C108 H188 Na O64 Y9
• Calculated formula: C96 Na O62 Y9
• SMILES: [O]123[Y]45678([OH]9[Y]%10%11%12%13%14([OH]%15[Y]%16%17%18%19%20([O]%21%22[Y]%23%24%25%15(OC(=CC(=[O]%23)OCC)C)([O]=C(C=C(O%17%24)C)OCC)[O]%15C(=CC(=[O][Y]%17%23%21%15([OH]%13%25)([OH]%14[Y]%13%14%22([OH]%12%18)(OC(=CC(=[O]%13)OCC)C)([O]=C(C=C([O]%23%14)C)OCC)[O]%19C(=CC(=[O]%20)OCC)C)OC(=CC(=[O]%17)OCC)C)OCC)C)OC(=CC(=[O]%16)OCC)C)[OH]%12[Y]%13%14%151([OH]%10[Y]1%1029([O]5C(C)=CC(=[O]1)OCC)([O]%14C(=CC(=[O]%15)OCC)C)[O]=C(C=C(O%10)C)OCC)([O]=C(C=C(O%13)C)OCC)[O]1[Y]23%12([O]6C(=CC(=[O]7)OCC)C)([OH]8%11)([O]=C(C=C1C)OCC)[O]=C(C=C(O2)C)OCC)[O]=C(C=C(O4)C)OCC.[Na]([OH2])([OH2])([OH2])[OH2]
• Title of publication: A novel example of self-assembly in lanthanide chemistry: synthesis and molecular structure of [Na(EtOH)6][Y9(μ4-O)2(μ3-OH)8{μ-η2-MeC(O)CHC(O)OEt}8{η2-MeC(O)CHC(O)OEt}8] †
• Authors of publication: Hubert-Pfalzgraf, Liliane G.; Miele-Pajot, Nathalie; Papiernik, Renée; Vaissermann, Jacqueline
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4127
• a: 24.484 ± 0.004 Å
• b: 26.086 ± 0.004 Å
• c: 23.553 ± 0.003 Å
• α: 90°
• β: 101.44 ± 0.01°
• γ: 90°
• Cell volume: 14744 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.0919
• Goodness-of-fit parameter for significantly intense reflections: 1.0801
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No