Information card for entry 2017983

Structure parameters

• Chemical name: <i>catena</i>-Poly[[bis(μ-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]- μ-oxalato]
• Formula: C16 H20 Gd2 O20 S2
• Calculated formula: C16 H20 Gd2 O20 S2
• SMILES: [Gd]123([OH2])([OH2])([OH2])(OC(=O)C(=O)O3)OC(c3ccccc3S(=O)(=O)O1)=[O][Gd]13([OH2])([OH2])([OH2])(OC(=[O]2)c2ccccc2S(=O)(=O)O1)[O]=C1C(O3)=[O][Gd]23(O1)([OH2])([OH2])([OH2])[O]=C1O[Gd]([O]=C(O2)c2ccccc2S(=O)(=O)O3)(OS(=O)(=O)c2c1cccc2)([OH2])([OH2])[OH2]
• Title of publication: <i>catena</i>-Poly[[bis(μ-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]-μ-oxalato]
• Authors of publication: Pan, Tong-Hen; Huang, Kun-Shan; Huang, Chong-En; Lai, Fu-Long; Huang, Chang-Cang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m46 - m49
• a: 7.7597 ± 0.0016 Å
• b: 8.4998 ± 0.0017 Å
• c: 10.641 ± 0.002 Å
• α: 70.98 ± 0.03°
• β: 87.9 ± 0.03°
• γ: 70.32 ± 0.03°
• Cell volume: 622.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0211
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes