Information card for entry 2228067

Structure parameters

• Chemical name: <i>catena</i>-Poly[(μ~2~-3-carboxy-5-nitrobenzoato)(μ~3~-5-nitrobenzene- 1,3-dicarboxylato)(1,10-phenanthroline)gadolinium(III)]
• Formula: C28 H15 Gd N4 O12
• Calculated formula: C28 H15 Gd N4 O12
• SMILES: [Gd]12345([n]6cccc7ccc8ccc[n]1c8c67)[O]=C(c1cc(cc(c1)C(=O)O)N(=O)=O)O[Gd]1([n]6cccc7ccc8ccc[n]1c8c67)([O]=C(c1cc(cc(c1)C(=O)O)N(=O)=O)O4)[O]=C(O5)c1cc(N(=O)=O)cc(c1)C1=[O][Gd]4567(O1)([n]1cccc8ccc9ccc[n]6c9c18)[O]=C(c1cc(cc(C(=[O]2)O3)c1)N(=O)=O)O[Gd]12([O]=C(c3cc(cc(c3)C(=O)[O-])N(=O)=O)O4)([O]=C(c3cc(cc(c3)C(=O)O)N(=O)=O)O7)([n]3cccc4ccc6ccc[n]2c6c34)([O]=C(c2cc(cc(c2)C(=O)O)N(=O)=O)O5)[O]=C(c2cc(cc(c2)C(=O)[O-])N(=O)=O)O1
• Title of publication: <i>catena</i>-Poly[(μ~2~-3-carboxy-5-nitrobenzoato)(μ~3~-5-nitrobenzene-1,3-dicarboxylato)(1,10-phenanthroline)gadolinium(III)]
• Authors of publication: Wang, Jun; Fang, Zhi-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1230 - m1231
• a: 10.3 ± 0.003 Å
• b: 12.03 ± 0.003 Å
• c: 12.15 ± 0.003 Å
• α: 70.581 ± 0.004°
• β: 85.925 ± 0.004°
• γ: 76.512 ± 0.002°
• Cell volume: 1380.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No