Information card for entry 7040841

Structure parameters

• Formula: C64 H48 Cu6 N14 S6
• Calculated formula: C64 H48 Cu6 N14 S6
• SMILES: c12ncc(c[n]1[Cu]1[S]3c4ncc(c[n]4[Cu]4[S]2[Cu]2[n]5c(ncc(c5)c5ccccc5)[S]1[Cu]1[n]5c(ncc(c5)c5ccccc5)[S]2[Cu]1[S]1c2[n](cc(cn2)c2ccccc2)[Cu]3[S]4c2ncc(c[n]21)c1ccccc1)c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Copper(i) 5-phenylpyrimidine-2-thiolate complexes showing unique optical properties and high visible light-directed catalytic performance.
• Authors of publication: Zhang, Meng-Juan; Li, Hong-Xi; Li, Hai-Yan; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17759 - 17769
• a: 8.9345 ± 0.0007 Å
• b: 14.2016 ± 0.001 Å
• c: 14.3237 ± 0.0011 Å
• α: 105.957 ± 0.002°
• β: 104.457 ± 0.002°
• γ: 107.305 ± 0.002°
• Cell volume: 1555.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No