Information card for entry 1572759

Structure parameters

• Formula: C30 H30 Cl N7 O6 Zn
• Calculated formula: C30 H30 Cl N7 O6 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: 19.739 ± 0.003 Å
• b: 8.1896 ± 0.0012 Å
• c: 23.969 ± 0.004 Å
• α: 90°
• β: 111.897 ± 0.005°
• γ: 90°
• Cell volume: 3595.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1755
• 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: Yes
• Has Fobs: No