Information card for entry 7026126

Structure parameters

• Formula: C23 H32 Br Cu N2
• Calculated formula: C23 H32 Br Cu N2
• SMILES: Br[Cu]=C1N(C=CN1C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2
• Title of publication: [(NHC)CuX] complexes: synthesis, characterization and catalytic activities in reduction reactions and Click chemistry. On the advantage of using well-defined catalytic systems.
• Authors of publication: Díez-González, Silvia; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Stevens, Edwin D.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 32
• Pages of publication: 7595 - 7606
• a: 11.5621 ± 0.0005 Å
• b: 26.7715 ± 0.0012 Å
• c: 6.4838 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2006.96 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No