Information card for entry 1549613

Structure parameters

• Chemical name: (Sulfido)- (N,N'-bis(2,6-di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato)-(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)-nickel(II)-potassium
• Formula: C53 H89 K N4 Ni O6 S
• Calculated formula: C53 H89 K N4 Ni O6 S
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1=C(C(C)(C)C)C=C(C(C)(C)C)N([Ni]1S[K]123456[N]78CC[O]3CC[O]2CC[N]1(CC[O]4CCOCC7)CC[O]6CC[O]5CC8)c1c(C(C)C)cccc1C(C)C
• 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: 12.7125 ± 0.0006 Å
• b: 22.4934 ± 0.0011 Å
• c: 20.0532 ± 0.0012 Å
• α: 90°
• β: 102.126 ± 0.004°
• γ: 90°
• Cell volume: 5606.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No