Information card for entry 4126409

Structure parameters

• Formula: C64 H55 Co N5 O P
• Calculated formula: C64 H55 Co N5 O P
• SMILES: [Co]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N]#Cc3ccc(OC)cc3)=C3N(c4ccccc4N3c3c(C)cc(C)cc3C)c3c1c(N1C=2N(c2c1cccc2)c1c(cc(cc1C)C)C)ccc3
• Title of publication: Cobalt-Catalyzed and Lewis Acid-Assisted Nitrile Hydrogenation to Primary Amines: A Combined Effort
• Authors of publication: Tokmic, Kenan; Jackson, Bailey J.; Salazar, Andrea; Woods, Toby J.; Fout, Alison R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.1921 ± 0.001 Å
• b: 18.4856 ± 0.0016 Å
• c: 20.7607 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5062.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0924
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No