Information card for entry 4332028

Structure parameters

• Common name: (Et4N)[Cu(neo)Ni(PhPepS)].H2O
• Formula: C42 H46 Cu N5 Ni O3 S2
• Calculated formula: C42 H46 Cu N5 Ni O3 S2
• 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: 19.9276 ± 0.0007 Å
• b: 20.5446 ± 0.0007 Å
• c: 9.3913 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3844.8 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No