Information card for entry 4064604

Structure parameters

• Common name: [TlNi(CNArDipp)3]OTf
• Formula: C108 H127 F3 N3 Ni O3 S Tl
• Calculated formula: C108 H127 F3 N3 Ni O3 S Tl
• SMILES: [Tl][Ni](C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[O-]S(=O)(=O)C(F)(F)F.Cc1ccccc1.Cc1ccccc1
• Title of publication: Protecting-Group-Free Access to a Three-Coordinate Nickel(0) Tris-isocyanide
• Authors of publication: Emerich, Brian M.; Moore, Curtis E.; Fox, Brian J.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2598
• a: 21.674 ± 0.004 Å
• b: 16.177 ± 0.003 Å
• c: 28.272 ± 0.005 Å
• α: 90°
• β: 103.25 ± 0.003°
• γ: 90°
• Cell volume: 9649 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No