Information card for entry 4345588

Structure parameters

• Formula: C18 H24 Cl N3 Ni O2
• Calculated formula: C18 H24 Cl N3 Ni O2
• SMILES: [Ni]12([N]3=C(C=c4n2c(=CC2OC[C@@H]([N]1=2)C(C)C)cc4)OC[C@@H]3C(C)C)Cl
• 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: 8.02343 ± 0.00016 Å
• b: 12.8832 ± 0.0003 Å
• c: 17.6864 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1828.2 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No