Information card for entry 7050593

Structure parameters

• Formula: C6 H10 Ba N4 O8 S2
• Calculated formula: C6 H10 Ba N4 O8 S2
• Title of publication: Pyrazole-4-sulfonate networks of alkali and alkaline-earth metals. Effect of cation size, charge, H-bonding and aromatic interactions on the three-dimensional supramolecular architecture
• Authors of publication: Mezei, Gellert; Raptis, Raphael G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1399
• a: 11.3856 ± 0.0014 Å
• b: 4.9098 ± 0.0006 Å
• c: 24.348 ± 0.003 Å
• α: 90°
• β: 90.702 ± 0.002°
• γ: 90°
• Cell volume: 1361 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No