Information card for entry 4347066

Structure parameters

• Formula: C43 H54 B2 Cl2 F8 N2 Ni O2 S2
• Calculated formula: C43 H54 B2 Cl2 F8 N2 Ni O2 S2
• SMILES: [Ni]12345[S](c6c(N4c4c(O3)c(C(C)(C)C)cc(c4)C(C)(C)C)cccc6)CC[S]1c1c(N5c3c(O2)c(C(C)(C)C)cc(C(C)(C)C)c3)cccc1.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Nickel(II) Complex of a Hexadentate Ligand with Two o-Iminosemiquinonato(1-) π-Radical Units and Its Monocation and Dication.
• Authors of publication: Ali, Akram; Dhar, Debanjan; Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5759 - 5771
• a: 10.507 ± 0.005 Å
• b: 21.494 ± 0.005 Å
• c: 20.472 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.868 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4621 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.1
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No