Information card for entry 4315862

Structure parameters

• Formula: C28 H58 N6 Ni3 O5 S4
• Calculated formula: C28 H58 N6 Ni3 O5 S4
• 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: 13.0861 ± 0.0004 Å
• b: 9.799 ± 0.0003 Å
• c: 28.5967 ± 0.0009 Å
• α: 90°
• β: 90.078 ± 0.002°
• γ: 90°
• Cell volume: 3667 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No