Information card for entry 4316160

Structure parameters

• Formula: C25 H38 N4 Ni O2 S2
• Calculated formula: C25 H38 N4 Ni O2 S2
• SMILES: [Ni]12(SCCN1C(=O)c1[n]2cccc1)SCCNC(=O)c1ccccc1.[N+](CC)(CC)(CC)CC
• Title of publication: Exploring the Effects of H-Bonding in Synthetic Analogues of Nickel Superoxide Dismutase (Ni-SOD): Experimental and Theoretical Implications for Protection of the Ni-SCys Bond
• Authors of publication: Eric M. Gale; Beulah S. Narendrapurapu; Andrew C. Simmonett; Henry F. Schaefer; Todd C. Harrop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7080 - 7096
• a: 11.087 ± 0.005 Å
• b: 13.944 ± 0.005 Å
• c: 17.948 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2774.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2465
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No