Information card for entry 7060662

Structure parameters

• Chemical name: POCN-Ni-bipy*-Ni-POCN
• Formula: C48 H70 F12 N4 Ni2 O5 P2 Sb2
• Calculated formula: C48 H70 F12 N4 Ni2 O5 P2 Sb2
• SMILES: [Ni]12([P](Oc3cccc(c23)C[N]21CCOCC2)(C(C)C)C(C)C)[n]1ccc(c2cc[n]([Ni]34[P](Oc5cccc(c45)C[N]43CCOCC4)(C(C)C)C(C)C)cc2)cc1.O1CCCC1.[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)([F-])(F)(F)F
• Title of publication: Cationic tetra- and pentacoordinate complexes of nickel based on POCN- and POCOP-type pincer ligands: synthesis, characterization, and ligand exchange studies
• Authors of publication: Rahimi, Naser; Zargarian, Davit
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 15063 - 15073
• a: 18.3475 ± 0.0005 Å
• b: 12.6233 ± 0.0004 Å
• c: 24.3404 ± 0.0006 Å
• α: 90°
• β: 98.015 ± 0.001°
• γ: 90°
• Cell volume: 5582.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No