Information card for entry 2240968

Structure parameters

• Chemical name: Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
• Formula: C28 H26 Cu N2 O6 S2
• Calculated formula: C28 H26 Cu N2 O6 S2
• SMILES: c1(ccc(cc1)SC)C(=O)O[Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1ccc(cc1)SC)[OH2].O
• Title of publication: Crystal structure of aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
• Authors of publication: Zhu, Jin-Li; Li, Jian-hua; Wang, Miao; Jiang, Guo-Min; Jiang, Guo-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 980 - 982
• a: 30.2105 ± 0.0012 Å
• b: 17.2468 ± 0.0006 Å
• c: 10.7009 ± 0.0004 Å
• α: 90°
• β: 101.426 ± 0.002°
• γ: 90°
• Cell volume: 5465 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes