Information card for entry 1552905

Structure parameters

• Formula: C54 H85 K N2 Ni O7 S
• Calculated formula: C54 H69 K N2 Ni O7 S
• Title of publication: Synthesis and reactivity of a nickel(ii) thioperoxide complex: demonstration of sulfide-mediated N₂O reduction.
• Authors of publication: Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 31
• Pages of publication: 6580 - 6588
• a: 12.5636 ± 0.0018 Å
• b: 13.3254 ± 0.0019 Å
• c: 17.435 ± 0.003 Å
• α: 83.702 ± 0.005°
• β: 82.251 ± 0.005°
• γ: 72.027 ± 0.005°
• Cell volume: 2743.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No