Information card for entry 7024285

Structure parameters

• Formula: C47 H73 N7 Ni O3
• Calculated formula: C47 H73 N7 Ni O3
• SMILES: c12ccccc1[N]13c4c(cccc4)N(C(=O)C(C)C)[Ni]3(C#N)(N2C(=O)C(C)C)N(c2c1cccc2)C(=O)C(C)C.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: 11.412 ± 0.006 Å
• b: 18.653 ± 0.01 Å
• c: 43.91 ± 0.02 Å
• α: 90°
• β: 96.676 ± 0.014°
• γ: 90°
• Cell volume: 9284 ± 8 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 5
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No