Information card for entry 4064158

Structure parameters

• Chemical name: Bis[mu-[4-(diphenylphosphino)-1,5-diphenyl-1H-1,2,3-triazole)-3N,P]di-mu- iododi-mu4-iodotetracopper(I)
• Formula: C56 H50 Cu4 I4 N6 O P2
• Calculated formula: C56 H50 Cu4 I4 N6 O P2
• SMILES: c1(c2[n](nn1c1ccccc1)[Cu]1345[I]67[Cu]893([P]2(c2ccccc2)c2ccccc2)[I]24[Cu]356([I]1)[P](c1c(n(c4ccccc4)n[n]1[Cu]7923[I]8)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Experimental and Theoretical Study of Novel Luminescent Di-, Tri-, and Tetranuclear Copper Triazole Complexes
• Authors of publication: Zink, Daniel M.; Grab, Tobias; Baumann, Thomas; Nieger, Martin; Barnes, Ericka C.; Klopper, Wim; Bräse, Stefan
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3275
• a: 24.312 ± 0.003 Å
• b: 9.928 ± 0.001 Å
• c: 25.22 ± 0.003 Å
• α: 90°
• β: 108.98 ± 0.01°
• γ: 90°
• Cell volume: 5756.4 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No