Information card for entry 4341381

Structure parameters

• Formula: C42 H45 Cu3 N6 O6
• Calculated formula: C42 H45 Cu3 N6 O6
• SMILES: [Cu]1n2[n]([Cu]n3[n]([Cu]n4[n]1c(c(c1ccc(C(=O)OCC)cc1)c4C)C)c(C)c(c1ccc(C(=O)OCC)cc1)c3C)c(c(c1ccc(C(=O)OCC)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: 9.5311 ± 0.0002 Å
• b: 19.4541 ± 0.0006 Å
• c: 23.6781 ± 0.0006 Å
• α: 93.926 ± 0.002°
• β: 91.708 ± 0.002°
• γ: 98.749 ± 0.002°
• Cell volume: 4325.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No