Information card for entry 1560209

Structure parameters

• Formula: C63 H66 Cu3 N9
• Calculated formula: C63 H66 Cu3 N9
• SMILES: [Cu]1n2[n]([Cu][n]3n([Cu][n]4n1c(c(CCCCn1c5c(cccc5)c5c1cccc5)c4C)C)c(C)c(c3C)CCCCn1c3ccccc3c3c1cccc3)c(c(c2C)CCCCn1c2c(cccc2)c2ccccc12)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: 11.4093 ± 0.0001 Å
• b: 28.8937 ± 0.0001 Å
• c: 17.7109 ± 0.0001 Å
• α: 90°
• β: 104.338 ± 0.001°
• γ: 90°
• Cell volume: 5656.66 ± 0.07 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.251
• Weighted residual factors for all reflections included in the refinement: 0.2556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No