Information card for entry 4082983

Structure parameters

• Formula: C22 H23 Br2 Cu N5
• Calculated formula: C22 H23 Br2 Cu N5
• SMILES: Br[Cu]1(Br)([n]2c(N3C=1N(CC=C)C=C3)cc(C)cc2)[n]1ccccc1.n1ccccc1
• 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: 12.4531 ± 0.0008 Å
• b: 11.7823 ± 0.0009 Å
• c: 15.7477 ± 0.0018 Å
• α: 90°
• β: 93.976 ± 0.007°
• γ: 90°
• Cell volume: 2305 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No