Information card for entry 2226224

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquacadmium(II)]bis(μ-2,2-dimethylbutanedioato- κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-μ- 1,4-bis(3-pyridylmethyl)piperazine-κ^2^<i>N</i>^3^:<i>N</i>^3'^]
• Formula: C14 H22 Cd N2 O6
• Calculated formula: C14 H22 Cd N2 O6
• SMILES: [Cd]123([OH2])([OH2])([O]=C(O1)C(CC1=[O][Cd]4(O1)([O]=C(O4)C(CC(=[O]2)O3)(C)C)([OH2])([OH2])[n]1cccc(c1)CN1CCN(Cc2ccc[n]([Cd]345([O]=C(O3)C(C)(C)CC(=[O]3)O[Cd]36([O]=C(O6)C(CC(=[O]5)O4)(C)C)([OH2])[OH2])([OH2])[OH2])c2)CC1)(C)C)[n]1cccc(c1)CN1CCN(Cc2cccnc2)CC1
• Title of publication: <i>catena</i>-Poly[[diaquacadmium(II)]bis(μ-2,2-dimethylbutanedioato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-μ-1,4-bis(3-pyridylmethyl)piperazine-κ^2^<i>N</i>^3^:<i>N</i>^3'^]
• Authors of publication: Pochodylo, Amy L.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m708
• a: 9.275 ± 0.003 Å
• b: 10.378 ± 0.003 Å
• c: 10.625 ± 0.005 Å
• α: 114.461 ± 0.003°
• β: 101.274 ± 0.003°
• γ: 106.687 ± 0.002°
• Cell volume: 831.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes