Information card for entry 7715690

Structure parameters

• Chemical name: Nibmedame-Nidpdt_O2
• Formula: C22 H28 N2 Ni2 O2 S4
• Calculated formula: C22 H28 N2 Ni2 O2 S4
• SMILES: [Ni]123([Ni]456[S]1CC[N]6(C)CC[N]5(CC[S]24)C)S(=O)(=O)C(=C(S3)c1ccccc1)c1ccccc1
• 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: 10.8029 ± 0.0006 Å
• b: 9.5412 ± 0.0005 Å
• c: 25.5522 ± 0.0013 Å
• α: 90°
• β: 94.968 ± 0.002°
• γ: 90°
• Cell volume: 2623.8 ± 0.2 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: 0.0467
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No