Information card for entry 7715688

Structure parameters

• Formula: C24 H32 Cl4 N2 Ni2 S4
• Calculated formula: C24 H32 Cl4 N2 Ni2 S4
• Title of publication: Site specific redox properties in ligand differentiated di-nickel complexes inspired by the acetyl CoA synthase active site.
• Authors of publication: Quiroz, Manuel; Jana, Manish; Liu, Kaiyang; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 7414 - 7423
• a: 17.58 ± 0.002 Å
• b: 9.3786 ± 0.001 Å
• c: 18.147 ± 0.002 Å
• α: 90°
• β: 91.065 ± 0.004°
• γ: 90°
• Cell volume: 2991.5 ± 0.6 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No