Information card for entry 4516850

Structure parameters

• Formula: C56 H52 B2 Cu F8 N4 O4
• Calculated formula: C56 H52 B2 Cu F8 N4 O4
• SMILES: [B](F)(F)(F)[F-].[Cu]([O]=N(C)=C(c1ccccc1)c1ccccc1)([O]=N(C)=C(c1ccccc1)c1ccccc1)([O]=N(C)=C(c1ccccc1)c1ccccc1)[O]=N(C)=C(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles.
• Authors of publication: Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1380 - 1391
• a: 16.8731 ± 0.0005 Å
• b: 13.9085 ± 0.0004 Å
• c: 21.1754 ± 0.0006 Å
• α: 90°
• β: 93.668 ± 0.003°
• γ: 90°
• Cell volume: 4959.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No