Information card for entry 4126410

Structure parameters

• Formula: C67 H63 Co N5 O P
• Calculated formula: C67 H63 Co N5 O P
• SMILES: [Co]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N]#Cc3ccccc3)=C3N(c4ccccc4N3c3cccc(N4c5ccccc5N(C=24)c2c(cc(cc2C)C)C)c13)c1c(cc(cc1C)C)C.O(CC)CC
• 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: 17.9017 ± 0.001 Å
• b: 16.1949 ± 0.001 Å
• c: 18.5938 ± 0.0012 Å
• α: 90°
• β: 93.322 ± 0.003°
• γ: 90°
• Cell volume: 5381.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0648
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No