Information card for entry 2235464

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato- κ^2^<i>O</i>,<i>O</i>']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato- κ^2^<i>O</i>:<i>O</i>']] monohydrate]
• Formula: C36 H30 Gd N3 O9
• Calculated formula: C36 H30 Gd N3 O9
• SMILES: [Gd]12([O]=C(O1)c1cc(ccc1)c1ccncc1)(OC(=O)c1cc(ccc1)c1ccncc1)(OC(=O)c1cc(ccc1)c1ccncc1)([O]=C(O[Gd]1([O]=C(O1)c1cc(ccc1)c1ccncc1)([O]=C(O2)c1cc(ccc1)c1ccncc1)([OH2])[OH2])c1cc(ccc1)c1ccncc1)([OH2])[OH2].O.O
• Title of publication: <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>:<i>O</i>']] monohydrate]
• Authors of publication: Li, Dong-Ying; Li, Guo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m928 - m929
• a: 9.7252 ± 0.0005 Å
• b: 13.9535 ± 0.0006 Å
• c: 14.0829 ± 0.0008 Å
• α: 118.019 ± 0.005°
• β: 104.24 ± 0.005°
• γ: 90.089 ± 0.004°
• Cell volume: 1619.84 ± 0.17 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: 0.0324
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes