Information card for entry 4341523

Structure parameters

• Formula: C43 H30 N14 Ni O
• Calculated formula: C43 H30 N14 Ni O
• SMILES: [Ni]1234(N(c5c(n6[n]1ccc6)cc(cc5)C#N)c1c(n5[n]2ccc5)cc(cc1)C#N)N(c1c(n2[n]3ccc2)cc(cc1)C#N)c1c(n2[n]4ccc2)cc(cc1)C#N.O=C(C)C
• 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: 14.2132 ± 0.00017 Å
• b: 15.60318 ± 0.00016 Å
• c: 17.3945 ± 0.0002 Å
• α: 90°
• β: 103.66 ± 0.0013°
• γ: 90°
• Cell volume: 3748.48 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No