Information card for entry 1560208

Structure parameters

• Formula: C63 H66 Cu3 N9
• Calculated formula: C63 H66 Cu3 N9
• SMILES: [Cu]1n2c(c(c([n]2[Cu]n2c(c(CCCCn3c4ccccc4c4ccccc34)c([n]2[Cu]n2[n]1c(c(c2C)CCCCn1c2ccccc2c2c1cccc2)C)C)C)C)CCCCn1c2ccccc2c2c1cccc2)C
• Title of publication: Pressure-induced phosphorescence enhancement and piezochromism of a carbazole-based cyclic trinuclear Cu(i) complex
• Authors of publication: Xie, Mo; Chen, Xiao-Ru; Wu, Kun; Lu, Zhou; Wang, Kai; Li, Nan; Wei, Rong-Jia; Zhan, Shun-Ze; Ning, Guo-Hong; Zou, Bo; Li, Dan
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4425 - 4431
• a: 9.7333 ± 0.001 Å
• b: 27.941 ± 0.002 Å
• c: 42.675 ± 0.004 Å
• α: 75.096 ± 0.007°
• β: 83.457 ± 0.007°
• γ: 84.935 ± 0.007°
• Cell volume: 11121.3 ± 1.8 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.5885
• Residual factor for significantly intense reflections: 0.1609
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.4138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No