Information card for entry 1565635

Structure parameters

• Formula: C126 H108 Cu3 N2 O10 P6 S2
• Calculated formula: C126 H108 Cu3 N2 O10 P6 S2
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Cu]([O]=C1c2cccc3C(=[O][Cu]45([n]6c(cccc6C(=O)O5)C(=O)O4)([n]23)O1)O[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CS(C)=O.CS(C)=O
• Title of publication: Fluorescence of copper(I) and mixed valence copper(I/II) complexes with dipicolinic acid and their catalytic activity on catechol oxidation
• Authors of publication: Moschovitis, K.; Banti, C.N.; Kourkoumelis, N.; Moushi, E.E.; Lazarides, T.; Hadjikakou, S.K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 500
• Pages of publication: 119209
• a: 19.647 ± 0.0004 Å
• b: 20.4675 ± 0.0003 Å
• c: 32.2455 ± 0.0006 Å
• α: 90°
• β: 96.697 ± 0.002°
• γ: 90°
• Cell volume: 12878.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No