Information card for entry 4082977

Structure parameters

• Formula: C26 H26 Br2.4 Cl13.6 Cu2 N6
• Calculated formula: C26 H26 Br2.4 Cl13.6 Cu2 N6
• SMILES: Br[Cu]12([Cl][Cu]3(Br)([Cl]1)[n]1c(N4C=3N(CC=C)C=C4)cccc1)[n]1c(N3C=2N(CC=C)C=C3)cccc1.Br[Cu]12([Cl][Cu]3(Br)([Cl]1)[n]1c(N4C=3N(CC=C)C=C4)cccc1)[n]1c(N3C=2N(CC=C)C=C3)cccc1.Br[Cu]12([Cl][Cu]3(Br)([Cl]1)[n]1c(N4C=3N(CC=C)C=C4)cccc1)[n]1c(N3C=2N(CC=C)C=C3)cccc1.Br[Cu]12([Cl][Cu]3(Br)([Br]1)[n]1c(N4C=3N(CC=C)C=C4)cccc1)[n]1c(N3C=2N(CC=C)C=C3)cccc1.Br[Cu]12([Cl][Cu]3(Br)([Br]1)[n]1c(N4C=3N(CC=C)C=C4)cccc1)[n]1c(N3C=2N(CC=C)C=C3)cccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 20.8642 ± 0.001 Å
• b: 8.9422 ± 0.0004 Å
• c: 23.5483 ± 0.001 Å
• α: 90°
• β: 90.963 ± 0.002°
• γ: 90°
• Cell volume: 4392.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No