Information card for entry 7024286

Structure parameters

• Formula: C69 H56 N7 Ni O3 P
• Calculated formula: C69 H56 N7 Ni O3 P
• SMILES: c12ccccc1N(C(=O)c1ccccc1)[Ni]13([N]2(c2ccccc2N1C(=O)c1ccccc1)c1ccccc1N3C(=O)c1ccccc1)[N]#CC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.CC#N
• 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: 10.9218 ± 0.0003 Å
• b: 25.9666 ± 0.0009 Å
• c: 20.1405 ± 0.0007 Å
• α: 90°
• β: 90.153 ± 0.017°
• γ: 90°
• Cell volume: 5711.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.191
• 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