Information card for entry 4064601

Structure parameters

• Common name: NiCl(PhCH2C=NArDipp2)(CNArDipp2)
• Formula: C73 H91 Cl N2 Ni O
• Calculated formula: C73 H91 Cl N2 Ni O
• SMILES: [Ni]1(Cl)([N](=C1Cc1ccccc1)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(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: 13.071 ± 0.005 Å
• b: 15.417 ± 0.005 Å
• c: 31.936 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6436 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No