Information card for entry 7024284

Structure parameters

• Formula: C60 H67 N6 Ni O5 P
• Calculated formula: C60 H67 N6 Ni O5 P
• SMILES: c12ccccc1N(C(=O)C(C)C)[Ni]13[N]2(c2ccccc2N1C(=O)C(C)C)c1ccccc1N3C(=O)C(C)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C
• 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: 11.3871 ± 0.0001 Å
• b: 16.0284 ± 0.0002 Å
• c: 16.8718 ± 0.0002 Å
• α: 115.363 ± 0.001°
• β: 102.264 ± 0.001°
• γ: 91.684 ± 0.001°
• Cell volume: 2693.69 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No