Information card for entry 7714443

Structure parameters

• Chemical name: Me-tBu-POCN-Ni-Cl
• Formula: C20 H27 Cl N Ni O P
• Calculated formula: C20 H27 Cl N Ni O P
• SMILES: [Ni]12(c3c(c4[n]2ccc(c4)C)cccc3O[P]1(C(C)(C)C)C(C)(C)C)Cl
• 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: 11.5348 ± 0.0002 Å
• b: 12.0028 ± 0.0002 Å
• c: 14.9796 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2073.92 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No