Information card for entry 4082974

Structure parameters

• Formula: C12 H13 Br Cu N3
• Calculated formula: C12 H13 Br Cu N3
• SMILES: Br[Cu]1=C2N(CC=C)C=CN2c2[n]1ccc(c2)C
• 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: 6.8081 ± 0.0008 Å
• b: 13.478 ± 0.0013 Å
• c: 13.8979 ± 0.0013 Å
• α: 90°
• β: 92.591 ± 0.009°
• γ: 90°
• Cell volume: 1274 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No