Information card for entry 7026122

Structure parameters

• Formula: C27 H36 Br Cu N2
• Calculated formula: C27 H36 Br Cu N2
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C(=[Cu]Br)N(c2c(cccc2C(C)C)C(C)C)C=C1
• 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: 10.703 ± 0.0004 Å
• b: 12.714 ± 0.0005 Å
• c: 19.488 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2651.89 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No