Information card for entry 2012582

Structure parameters

• Chemical name: aquochloro(1,10-phenanthroline-N,N')(4-methylphenylsulfonate-O)copper(II)
• Formula: C19 H17 Cl Cu N2 O4 S
• Calculated formula: C19 H17 Cl Cu N2 O4 S
• SMILES: [Cu]1([OH2])(Cl)(OS(=O)(=O)c2ccc(cc2)C)[n]2cccc3c2c2[n]1cccc2cc3
• Title of publication: Aquachloro(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(<i>p</i>-toluenesulfonato-κ<i>O</i>)copper(II)
• Authors of publication: Aller, Cristina; Castro, Jesús; Pérez-Lourido, Paulo; Labisbal, Elena; García-Vázquez, José Arturo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: m155 - m157
• a: 7.0887 ± 0.0007 Å
• b: 9.9723 ± 0.0009 Å
• c: 14.417 ± 0.0013 Å
• α: 83.773 ± 0.002°
• β: 78.629 ± 0.002°
• γ: 77.153 ± 0.002°
• Cell volume: 971.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes