Information card for entry 4116983

Structure parameters

• Chemical name: C11H24N2S2=N,N-diethyl-3,7-diazanonane-1,9-dithiolat
• Formula: C26 H54 Fe4 I2 N6 Ni2 S8
• Calculated formula: C26 H54 Fe4 I2 N6 Ni2 S8
• SMILES: C1C[N]2(CCC[N]3(CC[S]4[Fe]56789([S]%10[Fe]%11%12%136(I)[S]5[Fe]569%12(I)[S]8[Fe]89%10%136([S]%115)[S]5CC[N]6(CCC[N]%10(CC[S]8[Ni]956%10)CC)CC)[S]1[Ni]2347)CC)CC.N#CC.N#CC
• Title of publication: Unidentate and Bidentate Binding of Nickel(II) Complexes to an Fe4S4 Cluster via Bridging Thiolates: Synthesis, Crystal Structures, and Electrochemical Properties of Model Compounds for the Active Sites of Nickel Containing CO Dehydrogenase/Acetyl-CoA Synthase
• Authors of publication: Frank Osterloh; Wolfgang Saak; Siegfried Pohl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 5648 - 5656
• a: 20.888 ± 0.001 Å
• b: 20.888 ± 0.001 Å
• c: 20.532 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8958.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.0655
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No