Information card for entry 4066154

Structure parameters

• Formula: C35 H34 Cu I N4
• Calculated formula: C35 H34 Cu I N4
• SMILES: I[Cu]=C1N(C=CN1C(=N\c1c(cc(cc1C)C)C)\c1ccccc1)C(=N\c1c(cc(cc1C)C)C)\c1ccccc1
• 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: 7.6786 ± 0.0003 Å
• b: 12.9696 ± 0.0009 Å
• c: 17.1766 ± 0.0012 Å
• α: 77.56 ± 0.03°
• β: 80.64 ± 0.03°
• γ: 78.56 ± 0.03°
• Cell volume: 1624.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.1333
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No