Information card for entry 4079257

Structure parameters

• Formula: C56 H76 B Cu F4 N4 O2
• Calculated formula: C56 H76 B Cu F4 N4 O2
• SMILES: [B](F)(F)(F)[F-].C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Cu]=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C.C1CCCO1.C1CCCO1
• Title of publication: Heteroleptic Bis(N-heterocyclic carbene)Copper(I) Complexes: Highly Efficient Systems for the [3+2] Cycloaddition of Azides and Alkynes
• Authors of publication: Lazreg, Faïma; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7969
• a: 20.922 ± 0.007 Å
• b: 15.856 ± 0.004 Å
• c: 16.935 ± 0.006 Å
• α: 90°
• β: 101.106 ± 0.008°
• γ: 90°
• Cell volume: 5513 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No