Information card for entry 4333958

Structure parameters

• Formula: C51 H39 Cu2 F3 I2 N3 P3
• Calculated formula: C51 H39 Cu2 F3 I2 N3 P3
• SMILES: [I]1[Cu]23([I][Cu]12([n]1c(cccc1[P]3(c1ccccc1)c1ccccc1)F)[P](c1nc(ccc1)F)(c1ccccc1)c1ccccc1)[P](c1nc(ccc1)F)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Characterization of Dinuclear Copper(I) Halide Complexes with P^N Ligands Featuring Exciting Photoluminescence Properties
• Authors of publication: Daniel M. Zink; Michael Bächle; Thomas Baumann; Martin Nieger; Michael Kühn; Cong Wang; Wim Klopper; Uwe Monkowius; Thomas Hofbeck; Hartmut Yersin; Stefan Bräse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2292 - 2305
• a: 13.695 ± 0.001 Å
• b: 13.926 ± 0.001 Å
• c: 15.881 ± 0.001 Å
• α: 102.81 ± 0.01°
• β: 103.63 ± 0.01°
• γ: 117.41 ± 0.01°
• Cell volume: 2414.1 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No