Information card for entry 1572751

Structure parameters

• Formula: C24 H32 F6 N8 O6 S2 Zn
• Calculated formula: C24 H32 F6 N8 O6 S2 Zn
• SMILES: [Zn]12(OS(=O)(=O)C(F)(F)F)([n]3n(c(cc3C)C)Cn3[n]1c(cc3C)C)[n]1n(c(cc1C)C)Cn1[n]2c(cc1C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Role of ancillary ligands in <i>S</i>-nitrosothiol and NO generation from nitrite-thiol interactions at mononuclear zinc(ii) sites.
• Authors of publication: Anju, Balakrishnan S.; Nair, Neeraja R.; Rajput, Janavi; Bertke, Jeffery A.; Mondal, Bhaskar; Kundu, Subrata
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 18000 - 18007
• 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