Information card for entry 7715691

Structure parameters

• Formula: C36 H58 N4 Ni2 O2 S4
• Calculated formula: C36 H58 N4 Ni2 O2 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: 13.2528 ± 0.0005 Å
• b: 16.1861 ± 0.0007 Å
• c: 20.3139 ± 0.0008 Å
• α: 83.934 ± 0.002°
• β: 70.988 ± 0.001°
• γ: 68.434 ± 0.002°
• Cell volume: 3831 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No