Information card for entry 4341384

Structure parameters

• Formula: C39 H39 Cu3 N6 O6
• Calculated formula: C39 H39 Cu3 N6 O6
• SMILES: [Cu]1n2[n]([Cu]n3[n]([Cu]n4[n]1c(c(c1ccc(C(=O)OC)cc1)c4C)C)c(c(c1ccc(C(=O)OC)cc1)c3C)C)c(c(c1ccc(C(=O)OC)cc1)c2C)C
• Title of publication: Mechanically triggered fluorescence/phosphorescence switching in the excimers of planar trinuclear copper(i) pyrazolate complexes.
• Authors of publication: Xiao, Qiong; Zheng, Ji; Li, Mian; Zhan, Shun-Ze; Wang, Jun-Hao; Li, Dan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11604 - 11615
• a: 37.7502 ± 0.0009 Å
• b: 9.1661 ± 0.0002 Å
• c: 24.2414 ± 0.0005 Å
• α: 90°
• β: 106.329 ± 0.003°
• γ: 90°
• Cell volume: 8049.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No