Information card for entry 4332030

Structure parameters

• Common name: (Et4N)2[Ni(DMF)2{Ni(NpPepS)}2].3DMF
• Formula: C79 H103 N11 Ni3 O9 S4
• Calculated formula: C79 H103 N11 Ni3 O9 S4
• SMILES: [Ni]123N4c5c6c(N3C(=O)c3c([S]1[Ni]1([S]2c2c(C4=O)cccc2)([S]2[Ni]47N(c8c9c(N7C(=O)c7c2cccc7)cccc9ccc8)C(=O)c2ccccc2[S]14)([O]=CN(C)C)[O]=CN(C)C)cccc3)cccc6ccc5.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O=CN(C)C.O=CN(C)C.O=CN(C)C
• 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: 17.009 ± 0.003 Å
• b: 13.0882 ± 0.0016 Å
• c: 37.076 ± 0.004 Å
• α: 90°
• β: 101.902 ± 0.012°
• γ: 90°
• Cell volume: 8076 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No