Information card for entry 4345581

Structure parameters

• Formula: C22 H34 N6 Ni O2
• Calculated formula: C22 H34 N6 Ni O2
• SMILES: [Ni]12([N]3[C@H](COC=3C(c3n1c(cc3)C(C1OC[C@@H]([N]2=1)C(C)C)(C)C)(C)C)C(C)C)N=N#N
• Title of publication: A Readily Accessible Chiral NNN Pincer Ligand with a Pyrrole Backbone and Its Ni(II) Chemistry: Syntheses, Structural Chemistry, and Bond Activations.
• Authors of publication: Wenz, Jan; Kochan, Alexander; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3631 - 3643
• a: 8.936 ± 0.004 Å
• b: 13.257 ± 0.006 Å
• c: 19.731 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2337.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No