Information card for entry 4082981

Structure parameters

• Formula: C16 H16 Br2 Cu N4
• Calculated formula: C16 H16 Br2 Cu N4
• SMILES: Br[Cu]1(Br)([n]2c(N3C=1N(CC=C)C=C3)cccc2)[n]1ccccc1
• 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: 11.8735 ± 0.0005 Å
• b: 11.8735 ± 0.0005 Å
• c: 21.5549 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2631.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No