Information card for entry 4082986

Structure parameters

• Formula: C22 H23 Br2 Cu N5 O
• Calculated formula: C22 H23 Br2 Cu N5 O
• SMILES: Br[Cu]1(Br)([n]2ccccc2)[n]2ccc(OC)cc2N2C=CN(CC=C)C=12.c1ncccc1
• Title of publication: Remarkable Stability of Copper(II)‒N-Heterocyclic Carbene Complexes Void of an Anionic Tether
• Authors of publication: Lake, Benjamin R. M.; Willans, Charlotte E.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2027
• a: 36.5062 ± 0.0009 Å
• b: 36.5062 ± 0.0009 Å
• c: 10.6415 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12281.9 ± 0.6 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No