Information card for entry 4341524

Structure parameters

• Formula: C42 H40 B2 Cl4 F8 N10 Ni
• Calculated formula: C42 H40 B2 Cl4 F8 N10 Ni
• SMILES: [Ni]1234(N(c5c(n6[n]1ccc6)cc(cc5)C)c1c(n5[n]2ccc5)cc(cc1)C)N(c1c(n2[n]3ccc2)cc(cc1)C)c1c(n2[n]4ccc2)cc(cc1)C.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Homoleptic Nickel(II) Complexes of Redox-Tunable Pincer-type Ligands.
• Authors of publication: Hewage, Jeewantha S.; Wanniarachchi, Sarath; Morin, Tyler J.; Liddle, Brendan J.; Banaszynski, Megan; Lindeman, Sergey V.; Bennett, Brian; Gardinier, James R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10070 - 10084
• a: 24.8291 ± 0.0006 Å
• b: 9.5433 ± 0.0002 Å
• c: 20.573 ± 0.0005 Å
• α: 90°
• β: 108.734 ± 0.003°
• γ: 90°
• Cell volume: 4616.5 ± 0.2 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 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: 0.0732
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No