Information card for entry 7026127

Structure parameters

• Formula: C46 H64 Cu2 I2 N4
• Calculated formula: C46 H64 Cu2 I2 N4
• SMILES: C1(N(C=CN1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3)=[Cu]1[I][Cu]([I]1)=C1N(C=CN1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
• 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: 9.6305 ± 0.0002 Å
• b: 9.9465 ± 0.0002 Å
• c: 11.4681 ± 0.0003 Å
• α: 73.589 ± 0.001°
• β: 81.042 ± 0.001°
• γ: 88.373 ± 0.001°
• Cell volume: 1040.78 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No