Information card for entry 7714445

Structure parameters

• Chemical name: tBu-POCN-Ni-SPh
• Formula: C25 H30 N Ni O P S
• Calculated formula: C25 H30 N Ni O P S
• SMILES: [Ni]12(c3c(c4[n]2cccc4)cccc3O[P]1(C(C)(C)C)C(C)(C)C)Sc1ccccc1
• Title of publication: Structures of nickel chloride and thiolate complexes supported by PCN and POCOP pincer ligands and catalytic reactivity of the chloride complexes
• Authors of publication: Mao, Jia-Xue; Chang, Jiarui; Zhang, Jie; Chen, Xuenian
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 18.4614 ± 0.0002 Å
• b: 12.6536 ± 0.0002 Å
• c: 19.6198 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4583.25 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No