Information card for entry 1572751

Structure parameters

• Formula: C24 H32 F6 N8 O6 S2 Zn
• Calculated formula: C24 H32 F6 N8 O6 S2 Zn
• Title of publication: Role of Ancillary Ligands in S-nitrosothiol and NO Generation from Nitrite-Thiol Interactions at Mononuclear Zinc(II) Sites
• Authors of publication: Anju, B. S.; Nair, Neeraja R.; Rajput, Janavi; Bertke, Jeffery A.; Mondal, Bhaskar; Kundu, Subrata
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 8.4126 ± 0.0012 Å
• b: 8.7175 ± 0.0012 Å
• c: 11.8242 ± 0.0016 Å
• α: 68.674 ± 0.004°
• β: 81.829 ± 0.004°
• γ: 82.012 ± 0.004°
• Cell volume: 795.98 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No