Information card for entry 2216866

Structure parameters

• Chemical name: Diaquabis[2,5-dichloro-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro- 1<i>H-pyrazol-4-yl)benzenesulfonamidato-κN]zinc(II)
• Formula: C34 H32 Cl4 N6 O8 S2 Zn
• Calculated formula: C34 H32 Cl4 N6 O8 S2 Zn
• SMILES: c1(cc(ccc1Cl)Cl)S(=O)(=O)N(C1C(=O)N(c2ccccc2)N(C=1C)C)[Zn](N(C1C(=O)N(c2ccccc2)N(C=1C)C)S(=O)(=O)c1cc(ccc1Cl)Cl)([OH2])[OH2]
• Title of publication: Diaquabis[2,5-dichloro-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)benzenesulfonamidato-κ<i>N</i>]zinc(II)
• Authors of publication: da Silva, Luiz Everson; de Sousa Jr., Paulo Teixeira; Dall'Oglio, Evandro Luiz; Foro, Sabine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m22 - m23
• a: 15.0683 ± 0.0007 Å
• b: 12.3009 ± 0.0005 Å
• c: 21.8256 ± 0.0009 Å
• α: 90°
• β: 104.681 ± 0.004°
• γ: 90°
• Cell volume: 3913.4 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes