Information card for entry 7715689

Structure parameters

• Chemical name: Nibmedame-Nimnt
• Formula: C12 H18 N4 Ni2 S4
• Calculated formula: C12 H18 N4 Ni2 S4
• SMILES: [Ni]1234[Ni]56([S]1CC[N]3(CC[N]4(C)CC[S]25)C)SC(C#N)=C(S6)C#N
• 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: 8.2002 ± 0.0003 Å
• b: 9.6581 ± 0.0003 Å
• c: 10.9978 ± 0.0004 Å
• α: 94.226 ± 0.001°
• β: 93.767 ± 0.001°
• γ: 100.803 ± 0.001°
• Cell volume: 850.43 ± 0.05 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No