Information card for entry 1572750

Structure parameters

• Formula: C22 H26 Cl2 N6 O8 Zn
• Calculated formula: C22 H26 Cl2 N6 O8 Zn
• SMILES: [Zn]12([n]3n(c(cc3C)C)Cc3[n]1cccc3)([n]1n(c(cc1C)C)Cc1[n]2cccc1)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• 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: 10.9166 ± 0.0009 Å
• b: 11.0302 ± 0.0009 Å
• c: 11.9822 ± 0.001 Å
• α: 71.314 ± 0.002°
• β: 70.32 ± 0.002°
• γ: 84.685 ± 0.002°
• Cell volume: 1286.73 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0824
• 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: No
• Has Fobs: No