Information card for entry 7024282

Structure parameters

• Formula: C85 H126 Co N12 Ni O6
• Calculated formula: C85 H126 Co N12 Ni O6
• SMILES: c12ccccc2N(C(=O)C(C)C)[Co]23([N]1(c1ccccc1N2C(=O)C(C)C)c1ccccc1N3C(=O)C(C)C)C#[N][Ni]123[N](c4c(N1C(=O)C(C)C)cccc4)(c1c(N2C(=O)C(C)C)cccc1)c1c(N3C(=O)C(C)C)cccc1.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Chelating tris(amidate) ligands: versatile scaffolds for nickel(II).
• Authors of publication: Jones, Matthew B.; Newell, Brian S.; Hoffert, Wesley A.; Hardcastle, Kenneth I.; Shores, Matthew P.; MacBeth, Cora E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 401 - 410
• a: 19.0019 ± 0.0017 Å
• b: 19.0019 ± 0.0017 Å
• c: 21.787 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6812.7 ± 1.5 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No