Information card for entry 2311457

Structure parameters

• Chemical name: Bis(acetato-κ<i>O</i>){5,6-dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-\ 1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^}copper(II) acetonitrile monosolvate
• Formula: C26 H27 Cu N5 O4
• Calculated formula: C26 H27 Cu N5 O4
• SMILES: [Cu]123([n]4c(c5[n]3c3c(n5Cc5ncccc5)cc(c(c3)C)C)cccc4)(OC(=[O]1)C)OC(=[O]2)C.N#CC
• Title of publication: Structural characterization of two solvates of a luminescent copper(II) bis-(pyridine)-substituted benzimidazole complex.
• Authors of publication: Geiger, David K.; DeStefano, Matthew R.; Lewis, Robert A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1616 - 1621
• a: 21.292 ± 0.003 Å
• b: 10.1837 ± 0.0012 Å
• c: 24.867 ± 0.004 Å
• α: 90°
• β: 102.668 ± 0.005°
• γ: 90°
• Cell volume: 5260.7 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No