Information card for entry 2228180

Structure parameters

• Chemical name: Aqua{<i>N</i>-[(4-methylphenyl)sulfonyl]glycinato(2-)- κ^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline)copper(II)
• Formula: C21 H19 Cu N3 O5 S
• Calculated formula: C21 H19 Cu N3 O5 S
• SMILES: [Cu]12(OC(=O)CN1S(=O)(=O)c1ccc(cc1)C)([OH2])[n]1cccc3ccc4ccc[n]2c4c13
• Title of publication: Aqua{<i>N</i>-[(4-methylphenyl)sulfonyl]glycinato(2{-})-κ^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline)copper(II)
• Authors of publication: Huang, Miao-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1255
• a: 14.0788 ± 0.0011 Å
• b: 7.0588 ± 0.0006 Å
• c: 20.6993 ± 0.0017 Å
• α: 90°
• β: 103.826 ± 0.001°
• γ: 90°
• Cell volume: 1997.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes