Information card for entry 4066153

Structure parameters

• Formula: C48 H56 Cl4 Cu2 I2 N8
• Calculated formula: C48 H56 Cl4 Cu2 I2 N8
• SMILES: C/C(=N\c1c(cccc1C)C)N1C2N(C=C1)C(C)=[N](c1c(cccc1C)C)[Cu]13=2[I][Cu]23(=C3N(C=CN3/C(=N/c3c(cccc3C)C)C)C(C)=[N]2c2c(cccc2C)C)[I]1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and Structural Characterization of the First Copper(I) Complexes with Bis(imino)-N-heterocyclic Carbene NCN Pincer Ligands
• Authors of publication: Al Thagfi, Jameel; Dastgir, Sarim; Lough, Alan J.; Lavoie, Gino G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3133
• a: 9.3771 ± 0.0002 Å
• b: 10.1743 ± 0.0003 Å
• c: 14.803 ± 0.0004 Å
• α: 87.193 ± 0.0015°
• β: 73.04 ± 0.0013°
• γ: 80.189 ± 0.0013°
• Cell volume: 1331.11 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No