Information card for entry 7714913

Structure parameters

• Formula: C36 H49 Cl2 N7 Ni O Si
• Calculated formula: C36 H49 Cl2 N7 Ni O Si
• SMILES: [Ni]12(c3n(n[n+]4c3CCCC4)c3c4n1c1c(c4cc(c3)C(C)(C)C)cc(cc1n1n[n+]3c(c21)CCCC3)C(C)(C)C)O[Si](C)(C)C.ClCCl
• Title of publication: A mesoionic carbene stabilized nickel(II) hydroxide complex: a facile precursor for C-H activation chemistry.
• Authors of publication: Pavun, Anna; Niess, Raffael; Scheibel, Lucas A.; Seidl, Michael; Hohloch, Stephan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2749 - 2761
• a: 11.43 ± 0.0008 Å
• b: 13.2816 ± 0.0011 Å
• c: 13.6078 ± 0.0012 Å
• α: 72.352 ± 0.003°
• β: 70.181 ± 0.003°
• γ: 74.277 ± 0.003°
• Cell volume: 1819.1 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0942
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No