Information card for entry 1549611

Structure parameters

• Chemical name: (Triphenylmethylthiolato)-(N,N'-bis(2,6-di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato)-nickel(II)
• Formula: C55.66667 H72 N2 Ni S
• Calculated formula: C55.6667 H72 N2 Ni S
• SMILES: C(c1ccccc1)(c1ccccc1)(c1ccccc1)S[Ni]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C.CCCCC
• 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: 12.686 ± 0.003 Å
• b: 19.394 ± 0.005 Å
• c: 30.321 ± 0.008 Å
• α: 88.294 ± 0.005°
• β: 80.235 ± 0.005°
• γ: 81.137 ± 0.005°
• Cell volume: 7264 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1841
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No