Information card for entry 4079262

Structure parameters

• Formula: C39 H63 B Cu F4 N2 P
• Calculated formula: C39 H63 B Cu F4 N2 P
• SMILES: [Cu](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
• 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: 20.654 ± 0.005 Å
• b: 21.449 ± 0.004 Å
• c: 20.277 ± 0.005 Å
• α: 90°
• β: 114.94 ± 0.006°
• γ: 90°
• Cell volume: 8145 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.1262
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.264
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No