Information card for entry 7060706

Structure parameters

• Formula: C15 H20 Cl N3 Ni O2
• Calculated formula: C15 H20 Cl N3 Ni O2
• SMILES: [Ni]12([N]3CCOC=3c3ccccc3N1C(=O)C[N]2(CC)CC)Cl
• Title of publication: Achiral and chiral NNN-pincer nickel complexes with oxazolinyl backbones: application in transfer hydrogenation of ketones
• Authors of publication: Jagtap, Rahul A.; Ankade, Shidheshwar B.; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 11927 - 11936
• a: 16.793 ± 0.003 Å
• b: 9.9261 ± 0.0018 Å
• c: 19.198 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3200.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No