Information card for entry 7715511

Structure parameters

• Formula: C26 H26 Ba N4 O12 S2
• Calculated formula: C26 H26 Ba N4 O12 S2
• Title of publication: Structural insight and <i>in silico</i> prediction of the pharmacokinetic parameters and toxicity of alkaline earth metal compounds strontium and barium with the non-steroidal anti-inflammatory drug nimesulide.
• Authors of publication: Rybczyńska, Małgorzata; Sikorski, Artur
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 6501 - 6506
• a: 26.215 ± 0.0011 Å
• b: 7.9077 ± 0.0003 Å
• c: 31.5526 ± 0.0017 Å
• α: 90°
• β: 113.318 ± 0.006°
• γ: 90°
• Cell volume: 6006.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No