Information card for entry 2216434

Structure parameters

• Chemical name: Aquabis(<i>o</i>-phenylenediamine-κ^2^<i>N</i>,<i>N</i>')(<i>o</i>- phenylenediamine-κ<i>N</i>)zinc(II) bis(<i>p</i>-toluenesulfonate) trihydrate
• Formula: C32 H46 N6 O10 S2 Zn
• Calculated formula: C32 H46 N6 O10 S2 Zn
• SMILES: [Zn]12([NH2]c3c([NH2]1)cccc3)([NH2]c1c([NH2]2)cccc1)([NH2]c1c(N)cccc1)[OH2].O=S(=O)([O-])c1ccc(cc1)C.O=S(=O)([O-])c1ccc(cc1)C.O.O.O
• Title of publication: Aquabis(<i>o</i>-phenylenediamine-κ^2^<i>N</i>,<i>N</i>')(<i>o</i>-phenylenediamine-κ<i>N</i>)zinc(II) bis(<i>p</i>-toluenesulfonate) trihydrate
• Authors of publication: Qian, Bao-hua; Ma, Wei-Xing; Lu, Lu-De; Yang, Xu-Jie; Wang, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m2930 - m2930
• a: 7.498 ± 0.003 Å
• b: 14.017 ± 0.005 Å
• c: 19.455 ± 0.007 Å
• α: 107.846 ± 0.004°
• β: 94.85 ± 0.005°
• γ: 104.759 ± 0.004°
• Cell volume: 1852.5 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes