Information card for entry 4336831

Structure parameters

• Formula: C80 H60 Cu4 I4 N8 P4 S4
• Calculated formula: C80 H60 Cu4 I4 N8 P4 S4
• SMILES: c12[n](nc(s2)c2ccccc2)[Cu]23([I]4[Cu]53([I]2)([P]1(c1ccccc1)c1ccccc1)[I]1[Cu]2345[I][Cu]13([n]1c([P]2(c2ccccc2)c2ccccc2)sc(c2ccccc2)n1)[P](c1nnc(c2ccccc2)s1)(c1ccccc1)c1ccccc1)[P](c1nnc(s1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Copper(I) Complexes Based on Five-Membered P^N Heterocycles: Structural Diversity Linked to Exciting Luminescence Properties
• Authors of publication: Daniel M. Zink; Thomas Baumann; Jana Friedrichs; Martin Nieger; Stefan Bräse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13509 - 13520
• a: 10.2552 ± 0.0004 Å
• b: 12.912 ± 0.0003 Å
• c: 15.3709 ± 0.0007 Å
• α: 99.63 ± 0.002°
• β: 90.678 ± 0.002°
• γ: 99.431 ± 0.002°
• Cell volume: 1977.92 ± 0.13 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: 0.0569
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No