Information card for entry 7203031

Structure parameters

• Common name: {[Y(4-MeBA)3(DMSO)(H2O)].DMSO}2
• Formula: C56 H70 O18 S4 Y2
• Calculated formula: C56 H70 O18 S4 Y2
• SMILES: C1(=[O][Y]23([O]=C(c4ccc(cc4)C)O2)(O1)([O]=C(O[Y]12(OC(=[O]1)c1ccc(cc1)C)([O]=C(O2)c1ccc(cc1)C)([O]=C(O3)c1ccc(cc1)C)([O]=S(C)C)[OH2])c1ccc(cc1)C)([O]=S(C)C)[OH2])c1ccc(cc1)C.O=S(C)C.O=S(C)C
• Title of publication: Structural variations in rare earth benzoate complexes : Part II. Yttrium and terbium
• Authors of publication: Deacon, Glen B.; Hein, Stefanie; Junk, Peter C.; Jüstel, Thomas; Lee, Winnie; Turner, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1110
• a: 8.5475 ± 0.0004 Å
• b: 13.4364 ± 0.0008 Å
• c: 14.1992 ± 0.0008 Å
• α: 99.577 ± 0.002°
• β: 106.649 ± 0.003°
• γ: 102.216 ± 0.002°
• Cell volume: 1481.45 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No