Information card for entry 4315863

Structure parameters

• Formula: C22 H52 N4 Ni O4 S2
• Calculated formula: C22 H52 N4 Ni O4 S2
• SMILES: [Ni]123SCC(=O)N2CC(=O)N3CCS1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O.O
• Title of publication: Bisamidate and Mixed Amine/Amidate NiN2S2 Complexes as Models for Nickel-Containing Acetyl Coenzyme A Synthase and Superoxide Dismutase: An Experimental and Computational Study
• Authors of publication: Vaidyanathan Mathrubootham; Jason Thomas; Richard Staples; John McCraken; Jason Shearer; Eric L. Hegg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5393 - 5406
• a: 14.3804 ± 0.0004 Å
• b: 13.8008 ± 0.0004 Å
• c: 14.2473 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2827.53 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No