Information card for entry 2227348

Structure parameters

• Chemical name: Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>]bis(pyridine-κ<i>N</i>)copper(II)
• Formula: C26 H26 Cu N2 O5 S2
• Calculated formula: C26 H26 Cu N2 O5 S2
• SMILES: [Cu]([n]1ccccc1)([n]1ccccc1)(OC(=O)c1ccc(SC)cc1)(OC(=O)c1ccc(SC)cc1)[OH2]
• Title of publication: Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>]bis(pyridine-κ<i>N</i>)copper(II)
• Authors of publication: Jiang, Guo-Qing; Chen, Jian-Hua; Wang, Miao; Shi, Yu-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1219
• a: 25.676 ± 0.005 Å
• b: 6.003 ± 0.0011 Å
• c: 17.026 ± 0.003 Å
• α: 90°
• β: 97.753 ± 0.004°
• γ: 90°
• Cell volume: 2600.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes