Information card for entry 7714908

Structure parameters

• Formula: C37 H43 B F4 N8 Ni
• Calculated formula: C37 H43 B F4 N8 Ni
• SMILES: [Ni]12(c3n(n[n+]4c3CCCC4)c3cc(cc4c3n1c1c4cc(cc1n1n[n+]3c(c21)CCCC3)C(C)(C)C)C(C)(C)C)[n]1ccccc1.[B](F)(F)(F)[F-]
• 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: 11.8809 ± 0.0006 Å
• b: 10.3569 ± 0.0004 Å
• c: 27.9319 ± 0.0013 Å
• α: 90°
• β: 93.247 ± 0.002°
• γ: 90°
• Cell volume: 3431.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No