Information card for entry 7714911

Structure parameters

• Formula: C33 H40 Cl3 N7 Ni
• Calculated formula: C33 H40 Cl3 N7 Ni
• SMILES: [Ni]12(Cl)n3c4c(c5c3c(n3n[n+]6c(c13)CCCC6)cc(c5)C(C)(C)C)cc(cc4n1n[n+]3c(c21)CCCC3)C(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: 7.6503 ± 0.0005 Å
• b: 13.2697 ± 0.0008 Å
• c: 16.4268 ± 0.0011 Å
• α: 77.84 ± 0.003°
• β: 86.166 ± 0.003°
• γ: 79.99 ± 0.003°
• Cell volume: 1604.58 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0621
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No