Information card for entry 4333964

Structure parameters

• Formula: C59 H60 Cu I N3 O P3
• Calculated formula: C59 H60 Cu I N3 O P3
• SMILES: I[Cu]([P](c1nc(ccc1)C)(c1ccccc1)c1ccccc1)([P](c1nc(ccc1)C)(c1ccccc1)c1ccccc1)[P](c1nc(ccc1)C)(c1ccccc1)c1ccccc1.COC(C)(C)C
• 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: 16.896 ± 0.002 Å
• b: 13.934 ± 0.001 Å
• c: 23.45 ± 0.002 Å
• α: 90°
• β: 105.14 ± 0.01°
• γ: 90°
• Cell volume: 5329.2 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No