Information card for entry 7019901

Structure parameters

• Formula: C42 H30 Cu6 N24 S6
• Calculated formula: C42 H30 Cu6 N24 S6
• SMILES: c12[n](c(c3ccncc3)n[nH]1)[Cu]1[S]3c4[n](c(c5ccncc5)n[nH]4)[Cu]4[S]2[Cu]2[n]5c([nH]nc5c5ccncc5)[S]1[Cu]1[n]5c([nH]nc5c5ccncc5)[S]2[Cu]2[n]5c([nH]nc5c5ccncc5)[S]1[Cu]3[n]1c([nH]nc1c1ccncc1)[S]42
• Title of publication: The unusual thermochromic NIR luminescence of Cu(i) clusters: tuned by Cu-Cu interactions and packing modes.
• Authors of publication: Shan, Xiao-Chen; Jiang, Fei-Long; Yuan, Da-Qiang; Wu, Ming-Yan; Zhang, Shu-Quan; Hong, Mao-Chun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9411 - 9416
• a: 19.7989 ± 0.0006 Å
• b: 19.7989 ± 0.0006 Å
• c: 17.4799 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5934.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No