Information card for entry 1572756

Structure parameters

• Formula: C22 H26 Cl N7 O6 Zn
• Calculated formula: C22 H26 Cl N7 O6 Zn
• SMILES: c1(cc(C)n2Cc3cccc[n]3[Zn]34([n]12)([O]=NO4)[n]1c(cc(C)n1Cc1cccc[n]31)C)C.[O-]Cl(=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: 14.0967 ± 0.0009 Å
• b: 11.9311 ± 0.0008 Å
• c: 14.7941 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No