Information card for entry 4079258

Structure parameters

• Formula: C52 H70 B Cu F4 N4 O
• Calculated formula: C52 H70 B Cu F4 N4 O
• SMILES: [Cu](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-].O1CCCC1
• 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: 11.102 ± 0.002 Å
• b: 20.559 ± 0.004 Å
• c: 21.897 ± 0.004 Å
• α: 90°
• β: 97.252 ± 0.006°
• γ: 90°
• Cell volume: 4957.9 ± 1.6 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: 0.1281
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No