Information card for entry 7050592

Structure parameters

• Formula: C6 H12 Ca N4 O9 S2
• Calculated formula: C6 H12 Ca N4 O9 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: 5.9972 ± 0.0006 Å
• b: 9.2102 ± 0.0009 Å
• c: 12.9567 ± 0.0013 Å
• α: 76.536 ± 0.002°
• β: 89.264 ± 0.002°
• γ: 79.057 ± 0.002°
• Cell volume: 682.98 ± 0.12 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: 0.0349
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No