Information card for entry 2016420

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua[3-(2-pyridylsulfanyl)propionato N-oxide-κO^1^]copper(II)]-μ-[3-(2-pyridylsulfanyl)propionato N-oxide-κ^3^O^3^:O^1^,O^1'^] dihydrate]
• Formula: C16 H22 Cu N2 O9 S2
• Calculated formula: C16 H22 Cu N2 O9 S2
• SMILES: [Cu]([O]=n1c(SCCC(=O)[O-])cccc1)(OC(=O)CCSc1n(=O)cccc1)([OH2])OC(=O)CCSc1n(=[O][Cu]([OH2])OC(=O)CCSc2n(=O)cccc2)cccc1.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua[3-(2-pyridylsulfanyl)propionato <i>N</i>-oxide-κ<i>O</i>^1^]copper(II)]-μ-[3-(2-pyridylsulfanyl)propionato <i>N</i>-oxide-κ^3^<i>O</i>^3^:<i>O</i>^1^,<i>O</i>^1'^] dihydrate]
• Authors of publication: Murugan Indrani; Ramasamy Ramasubramanian; Sudalaiandi Kumaresan; Mao-Lin Hu; Manuel Soriano-García
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m23 - m25
• a: 6.9091 ± 0.0005 Å
• b: 8.6855 ± 0.0007 Å
• c: 34.899 ± 0.003 Å
• α: 90°
• β: 92.974 ± 0.001°
• γ: 90°
• Cell volume: 2091.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes