Information card for entry 7053286

Structure parameters

• Formula: C6 H18 Mg N4 O12 S2
• Calculated formula: C6 H18 Mg N4 O12 S2
• SMILES: c1(cn[nH]c1)S(=O)(=O)[O-].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].c1c(cn[nH]1)S(=O)(=O)[O-]
• Title of publication: Cation effect on the inorganic‒organic layered structure of pyrazole-4-sulfonate networks and inhibitory effects on copper corrosion
• Authors of publication: Fernando, Isurika R.; Daskalakis, Nikos; Demadis, Konstantinos D.; Mezei, Gellert
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 221
• a: 7.0543 ± 0.0007 Å
• b: 7.7307 ± 0.0008 Å
• c: 8.6389 ± 0.0009 Å
• α: 72.572 ± 0.002°
• β: 74.37 ± 0.002°
• γ: 76.045 ± 0.002°
• Cell volume: 426.22 ± 0.08 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: 0.0364
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No