Information card for entry 4082982

Structure parameters

• Formula: C12 H13 Br2 Cu N3
• Calculated formula: C12 H13 Br2 Cu N3
• SMILES: Br[Cu]1(Br)[n]2c(N3C=1N(CC=C)C=C3)cc(C)cc2
• 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: 8.241 ± 0.0003 Å
• b: 13.9377 ± 0.0005 Å
• c: 12.2518 ± 0.0004 Å
• α: 90°
• β: 95.114 ± 0.003°
• γ: 90°
• Cell volume: 1401.65 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No