Information card for entry 4347064

Structure parameters

• Formula: C42 H52 N2 Ni O2 S2
• Calculated formula: C42 H52 N2 Ni O2 S2
• SMILES: [Ni]12345[S](CC[S]1c1ccccc1N4c1c(O2)c(cc(C(C)(C)C)c1)C(C)(C)C)c1c(N5c2c(O3)c(cc(C(C)(C)C)c2)C(C)(C)C)cccc1
• 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: 10.499 ± 0.003 Å
• b: 12.514 ± 0.003 Å
• c: 16.704 ± 0.004 Å
• α: 104.131 ± 0.004°
• β: 94.362 ± 0.004°
• γ: 113.734 ± 0.004°
• Cell volume: 1910.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No