Information card for entry 1564093

Structure parameters

• Formula: C134 H124 B2 N6 Ni O6 P6
• Calculated formula: C134 H124 B2 N6 Ni O6 P6
• SMILES: C1N2CP(=[O][Ni]34([O]=P1(c1ccccc1)c1ccccc1)([O]=P(C2)(c1ccccc1)c1ccccc1)[O]=P(CN(CP(=[O]3)(c1ccccc1)c1ccccc1)CP(=[O]4)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C
• Title of publication: Synthesis and crystallographic characterisation of a homologous series of bis-tridentate phosphine oxide NP3O3 Fe(II), Co(II), Ni(II) and Cu(II) complexes
• Authors of publication: Page, Samuel J.; Rogers-Simmonds, Daisy; White, Andrew J.P.; Miller, Philip W.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119870
• a: 13.47027 ± 0.00012 Å
• b: 19.966 ± 0.0002 Å
• c: 21.70578 ± 0.00019 Å
• α: 90°
• β: 96.6359 ± 0.0008°
• γ: 90°
• Cell volume: 5798.6 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No