Information card for entry 7026125

Structure parameters

• Formula: C23 H32 Cl Cu N2
• Calculated formula: C23 H32 Cl Cu N2
• SMILES: [Cu](=C1N(C=CN1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C3)C2)Cl
• 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: 14.7293 ± 0.0006 Å
• b: 21.9562 ± 0.0008 Å
• c: 12.4897 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4039.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No