Information card for entry 4332029

Structure parameters

• Common name: (Et4N)2[Ni{Ni(NpPepS)}2].DMF
• Formula: C67 H74 N7 Ni3 O5 S4
• Calculated formula: C67 H74 N7 Ni3 O5 S4
• SMILES: [Ni]123N4c5cccc6cccc(N3C(=O)c3c([S]1[Ni]1([S]2c2c(C4=O)cccc2)[S]2[Ni]47N(c8cccc9cccc(N7C(=O)c7c2cccc7)c89)C(=O)c2ccccc2[S]14)cccc3)c56.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N(C)(C)C=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: 18.6353 ± 0.0015 Å
• b: 20.2119 ± 0.0017 Å
• c: 17.3241 ± 0.0014 Å
• α: 90°
• β: 110.887 ± 0.003°
• γ: 90°
• Cell volume: 6096.4 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No