Information card for entry 2220357

Structure parameters

• Chemical name: Tetraaquahexakis(μ~2~-quinoline-4-carboxylato)diyttrium(III) dihydrate
• Formula: C60 H48 N6 O18 Y2
• Calculated formula: C60 H48 N6 O18 Y2
• SMILES: C1(=[O][Y]2345(O1)([O]=C(O[Y]16([O]=C(c7ccnc8ccccc78)O1)([O]=C(O3)c1ccnc3ccccc13)([O]=C([O]26)c1ccnc2ccccc12)([O]5C(=[O]4)c1ccnc2ccccc12)([OH2])[OH2])c1ccnc2ccccc12)([OH2])[OH2])c1ccnc2ccccc12.O.O
• Title of publication: Tetraaquahexakis(μ~2~-quinoline-4-carboxylato)diyttrium(III) dihydrate
• Authors of publication: Zhang, Chao-Yan; Gao, Qian; Cui, Yue; Xie, Ya-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1631 - m1632
• a: 11.623 ± 0.002 Å
• b: 16.361 ± 0.003 Å
• c: 15.312 ± 0.003 Å
• α: 90°
• β: 106.03 ± 0.03°
• γ: 90°
• Cell volume: 2798.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes