Information card for entry 4116984

Structure parameters

• Chemical name: C11H24N2S2=N,N-diethyl-3,7-diazanonane-1,9-dithiolat C15H23S=2,4,6-trisiopropylbenzenethiolat
• Formula: C56 H102 Fe4 N4 Ni2 O S10
• Calculated formula: C56 H102 Fe4 N4 Ni2 O S10
• SMILES: [Ni]1234[Fe]56789([Fe]%10%11%12%13%14%15([Ni]%16%17%18[S]%14CC[N]%17(CCC[N]%18(CC[S]%15%16)CC)CC)[Fe]%14%155([Fe]6%10([S]8%12)([S]9%14)([S]%13%15)Sc5c(cc(cc5C(C)C)C(C)C)C(C)C)([S]7%11)Sc5c(cc(cc5C(C)C)C(C)C)C(C)C)[S]2CC[N]4(CCC[N]3(CCS1)CC)CC.O1CCCC1
• 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: 14.975 ± 0.001 Å
• b: 19.473 ± 0.001 Å
• c: 28.242 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8235.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections: 0.2485
• Weighted residual factors for significantly intense reflections: 0.1921
• Goodness-of-fit parameter for all reflections: 1.262
• Goodness-of-fit parameter for significantly intense reflections: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No