Information card for entry 4345590

Structure parameters

• Formula: C18 H26 Br N3 Ni O2
• Calculated formula: C18 H26 Br N3 Ni O2
• SMILES: Br[Ni]12[N]3=C(C=C4N2C(=CC2=[N]1[C@H](CO2)C(C)C)CC4)OC[C@@H]3C(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: 8.25806 ± 0.00004 Å
• b: 12.98362 ± 0.00008 Å
• c: 17.61718 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1888.91 ± 0.018 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 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: 0.0173
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No