Information card for entry 2225289

Structure parameters

• Chemical name: Pentaaqua(acetonitrile-κ<i>N</i>)zinc(II) 4,6-dihydroxybenzene-1,3-disulfonate trihydrate
• Formula: C8 H23 N O16 S2 Zn
• Calculated formula: C8 H23 N O16 S2 Zn
• SMILES: c1(cc(c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.CC#[N][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O
• Title of publication: Pentaaqua(acetonitrile-κ<i>N</i>)zinc(II) 4,6-dihydroxybenzene-1,3-disulfonate trihydrate
• Authors of publication: Xie, Bu-Yun; Huang, Wei; Zhang, Ying; Yang, Rui-Qing; Xie, Yong-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: m341
• a: 12.8731 ± 0.001 Å
• b: 6.9972 ± 0.0006 Å
• c: 22.998 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes