Information card for entry 1572758

Structure parameters

• Formula: C32 H30 F6 N6 O6 S2 Zn
• Calculated formula: C32 H30 F6 N6 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: 9.554 ± 0.003 Å
• b: 12.332 ± 0.003 Å
• c: 16.893 ± 0.004 Å
• α: 109.731 ± 0.007°
• β: 90.608 ± 0.008°
• γ: 91.289 ± 0.008°
• Cell volume: 1872.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No