Information card for entry 1572753

Structure parameters

• Formula: C22 H32 Cl N9 O6 Zn
• Calculated formula: C22 H32 Cl N9 O6 Zn
• SMILES: [Zn]123(ON=[O]1)([n]1n(c(cc1C)C)Cn1[n]2c(cc1C)C)[n]1n(c(cc1C)C)Cn1[n]3c(cc1C)C.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: 7.9977 ± 0.0005 Å
• b: 24.6887 ± 0.0016 Å
• c: 13.6159 ± 0.0009 Å
• α: 90°
• β: 93.213 ± 0.002°
• γ: 90°
• Cell volume: 2684.3 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No