Information card for entry 4064156

Structure parameters

• Chemical name: Bis[4-(diphenylphosphino)-1,5-diphenyl-1H-1,2,3-triazole)-3N]di-mu- iododicopper(I)
• Formula: C52 H40 Cu2 I2 N6 P2
• Calculated formula: C52 H40 Cu2 I2 N6 P2
• SMILES: c1(c(n(nn1)c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)[Cu]12[I][Cu]2([I]1)[P](c1c(n(nn1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 8.903 ± 0.001 Å
• b: 9.894 ± 0.002 Å
• c: 15.726 ± 0.003 Å
• α: 74.45 ± 0.02°
• β: 89.19 ± 0.02°
• γ: 65.38 ± 0.02°
• Cell volume: 1205.7 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No