Information card for entry 4333955

Structure parameters

• Formula: C54 H48 Cu2 I2 N3 P3
• Calculated formula: C54 H48 Cu2 I2 N3 P3
• SMILES: [I]1[Cu]23([I][Cu]12([n]1ccc(cc1[P]3(c1ccccc1)c1ccccc1)C)[P](c1nccc(c1)C)(c1ccccc1)c1ccccc1)[P](c1nccc(c1)C)(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: 11.796 ± 0.001 Å
• b: 15.11 ± 0.001 Å
• c: 15.77 ± 0.001 Å
• α: 79.28 ± 0.01°
• β: 88.79 ± 0.01°
• γ: 68.11 ± 0.01°
• Cell volume: 2559 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No