Information card for entry 2019259

Structure parameters

• Chemical name: <i>catena</i>-Poly[cadmium(II)-μ~3~-{2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]butanedioato}]
• Formula: C12 H9 Cd N3 O4
• Calculated formula: C12 H9 Cd N3 O4
• SMILES: [Cd]123OC(=O)C[C@H](n4[n]2c(c2[n]1cccc2)cc4)C(=O)O[Cd]124[O]=C(C[C@@H](n5[n]2c(c2[n]1cccc2)cc5)C(=O)O3)O[Cd]123[O]=C(O4)C[C@H](n4[n]1c(c1[n]2cccc1)cc4)C(=O)O[Cd]12OC(=O)C[C@@H](n4[n]1c(c1[n]2cccc1)cc4)C(=O)O3
• Title of publication: A one-dimensional coordination polymer created <i>via in situ</i> ligand synthesis involving C—N bond formation
• Authors of publication: Cai, Hua; Guo, Ying; Li, Jian-Gang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1307 - 1310
• a: 7.744 ± 0.002 Å
• b: 8.745 ± 0.002 Å
• c: 8.812 ± 0.002 Å
• α: 84.933 ± 0.004°
• β: 89.017 ± 0.004°
• γ: 88.148 ± 0.004°
• Cell volume: 594.1 ± 0.2 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: 0.0266
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No