Information card for entry 4064599

Structure parameters

• Common name: Ni(COD)(CNArDipp)2
• Formula: C74 H96 N2 Ni O
• Calculated formula: C74 H96 N2 Ni O
• SMILES: [Ni]123(C#[N]c4c(cccc4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)(C#[N]c4c(cccc4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.O(CC)CC
• 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: 12.289 ± 0.005 Å
• b: 12.849 ± 0.005 Å
• c: 21.617 ± 0.005 Å
• α: 79.19 ± 0.005°
• β: 78.022 ± 0.005°
• γ: 71.541 ± 0.005°
• Cell volume: 3139.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0921
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No