Information card for entry 4064602

Structure parameters

• Common name: 'NiCl((p-MeC6H4)C=NArDipp2)(CNArDipp2)
• Formula: C69 H81 Cl N2 Ni
• Calculated formula: C69 H81 Cl N2 Ni
• SMILES: [Ni]1(Cl)([N](=C1c1ccc(cc1)C)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
• 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: 16.7638 ± 0.0009 Å
• b: 18.5224 ± 0.001 Å
• c: 19.1714 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5952.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No