Information card for entry 2205304

Structure parameters

• Chemical name: Aqua{2-[(E)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato- κ^3^O,N,O'}(1,10-phenanthroline-κ^2^N,N')nickel(II) ethanol solvate
• Formula: C23 H23 Br2 N3 Ni O6 S
• Calculated formula: C23 H23 Br2 N3 Ni O6 S
• SMILES: [Ni]123(Oc4c(Br)cc(Br)cc4C=[N]2CCS(=O)(=O)O1)([OH2])[n]1cccc2ccc4ccc[n]3c4c12.OCC
• Title of publication: Aqua{2-[(<i>E</i>)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) ethanol solvate
• Authors of publication: Shu-Hua Zhang; Yi-Min Jiang; L. Zheng; Kai-Bei Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m446 - m448
• a: 18.725 ± 0.004 Å
• b: 19.623 ± 0.004 Å
• c: 15.647 ± 0.003 Å
• α: 90°
• β: 113.82 ± 0.01°
• γ: 90°
• Cell volume: 5259.6 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.114
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes