Information card for entry 1515438

Structure parameters

• Common name: [Ni(trop2NH)(OOCCF3)] x [THF]
• Chemical name: Nickel bis(5-H-dibenzo[a,d]cyclohepten-5-yl)-amine trifluoroacetate
• Formula: C36 H31 F3 N Ni O3
• Calculated formula: C36 H31 F3 N Ni O3
• SMILES: [Ni]12345(OC(=[O]1)C(F)(F)F)[CH]1=[CH]3c3c(cccc3)C([NH]4C3c4c(cccc4)[CH]5=[CH]2c2c3cccc2)c2c1cccc2.C1CCCO1
• Title of publication: Amino olefin nickel(i) and nickel(0) complexes as dehydrogenation catalysts for amine boranes
• Authors of publication: Vogt, Matthias; de Bruin, Bas; Berke, Heinz; Trincado, Mónica; Grützmacher, Hansjörg
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 723
• a: 13.992 ± 0.003 Å
• b: 11.424 ± 0.002 Å
• c: 18.291 ± 0.004 Å
• α: 90°
• β: 101.06 ± 0.03°
• γ: 90°
• Cell volume: 2869.4 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No