Information card for entry 4332027

Structure parameters

• Common name: (Et4N)[Cu(neo)Ni(NpPepS)].0.5Et2O.0.5H2O
• Formula: C48 H51.5 Cu N5 Ni O3 S2
• Calculated formula: C48 H51 Cu N5 Ni O3 S2
• SMILES: [Ni]123N4c5cccc6cccc(N3C(=O)c3c([S]1[Cu]1([S]2c2c(C4=O)cccc2)[n]2c(C)ccc4ccc7ccc([n]1c7c24)C)cccc3)c56.[N+](CC)(CC)(CC)CC.O(CC)CC.O
• Title of publication: Synthetic Analogues of the Active Site of the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Syntheses, Structures, and Reactions with CO
• Authors of publication: Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3424 - 3436
• a: 12.4276 ± 0.0018 Å
• b: 17.482 ± 0.002 Å
• c: 22.792 ± 0.003 Å
• α: 108.535 ± 0.004°
• β: 93.198 ± 0.006°
• γ: 110.092 ± 0.006°
• Cell volume: 4332.8 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No