Information card for entry 7210448

Structure parameters

• Formula: C13 H8 N2 Na O6 S
• Calculated formula: C13 H8 N2 Na O6 S
• SMILES: S(=O)(=O)(c1ccc2[nH]c(nc2c1)c1ccccc1)[O-].[Na+].O.O.O
• Title of publication: Structural characterization and thermal and chemical stability of bioactive molecule-hydrotalcite (LDH) nanocomposites.
• Authors of publication: Conterosito, Eleonora; Croce, Gianluca; Palin, Luca; Pagano, Cinzia; Perioli, Luana; Viterbo, Davide; Boccaleri, Enrico; Paul, Geo; Milanesio, Marco
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 13418 - 13433
• a: 11.116 ± 0 Å
• b: 5.81 ± 0 Å
• c: 46.919 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030.21 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2403
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No