Information card for entry 2018649

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato- κ^2^<i>O</i>,<i>O</i>']terbium(III)]-bis[μ-3-(pyridin-4-yl)benzoato- κ^2^<i>O</i>:<i>O</i>']] monohydrate]
• Formula: C36 H30 N3 O9 Tb
• Calculated formula: C36 H28 N3 O9 Tb
• SMILES: [Tb]12([OH2])([OH2])([O]=C(O1)c1cccc(c1)c1ccncc1)(OC(=O)c1cccc(c1)c1ccncc1)(OC(=O)c1cccc(c1)c1ccncc1)[O]=C(c1cccc(c1)c1ccncc1)O[Tb]1([OH2])([OH2])([O]=C(O1)c1cccc(c1)c1ccncc1)[O]=C(O2)c1cccc(c1)c1ccncc1.O.O
• Title of publication: <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']terbium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>:<i>O</i>']] monohydrate]
• Authors of publication: Wang, Hai-Rong; Xia, Chao-Hui; Li, Guo-Ting
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m303 - m305
• a: 9.7093 ± 0.001 Å
• b: 13.9463 ± 0.0014 Å
• c: 14.0767 ± 0.0014 Å
• α: 118.086 ± 0.002°
• β: 104.17 ± 0.002°
• γ: 90.036 ± 0.002°
• Cell volume: 1615.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0691
• 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: Yes