Information card for entry 1572754

Structure parameters

• Formula: C28 H41 Cl2 N6 O9 P Zn
• Calculated formula: C28 H41 Cl2 N6 O9 P 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: 11.9275 ± 0.001 Å
• b: 14.57 ± 0.0012 Å
• c: 20.8368 ± 0.0017 Å
• α: 90°
• β: 104.442 ± 0.003°
• γ: 90°
• Cell volume: 3506.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No