Information card for entry 4345579

Structure parameters

• Formula: C22 H34 Br N3 Ni O2
• Calculated formula: C22 H34 Br N3 Ni O2
• SMILES: Br[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
• 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: 9.772 ± 0.004 Å
• b: 11.822 ± 0.005 Å
• c: 19.955 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2305.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0227
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No