Information card for entry 4034595

Structure parameters

• Formula: C82 H100 Dy2 F6 N12 Ni2 O26 S2
• Calculated formula: C82 H100 Dy2 F6 N12 Ni2 O26 S2
• SMILES: C[O]1c2cccc3c2[O]2[Dy]4561([N](=Cc1cccc(OC)c1O4)c1ccccc1[O]15[Ni]452([N](=C3)c2ccccc2[O]4[Dy]2347([N](=Cc8cccc(OC)c8O4)c4ccccc4[O]57[Ni]451([N](=Cc1cccc(c1[O]34)[O]2C)c1ccccc1[O]65)[O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C
• Title of publication: Solvent-Free Synthesis and Key Intermediate Isolation in Ni₂Dy₂ Catalyst Development in the Domino Ring-Opening Electrocyclization Reaction of Furfural and Amines.
• Authors of publication: Sampani, Stavroula I.; McGown, Andrew; Vargas, Alfredo; Abdul-Sada, Alaa; Tizzard, Graham J.; Coles, Simon J.; Spencer, John; Kostakis, George E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6858 - 6867
• a: 16.7112 ± 0.0006 Å
• b: 18.8566 ± 0.0007 Å
• c: 15.79 ± 0.0006 Å
• α: 90°
• β: 110.115 ± 0.004°
• γ: 90°
• Cell volume: 4672.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No