Information card for entry 7030934

Structure parameters

• Formula: C60 H62 Cu3 F18 N20 O24 S6
• Calculated formula: C60 H62 Cu3 F18 N20 O24 S6
• SMILES: C=CC(=O)OCc1cccc2C=[N]3N(C)c4cc5[n](c(C)[n]4[Cu]3([n]12)([N]#CC)OS(=O)(=O)C(F)(F)F)[Cu]1([N](=Cc2cc(/C=N/N(C)c3cc4[n](c(C)n3)[Cu]3([N](=Cc6cccc(COC(=O)C=C)[n]36)N4C)([OH2])OS(=O)(=O)C(F)(F)F)nc(c3ccccc3)[n]12)N5C)([N]#CC)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(#N)C.C(#N)C.O
• Title of publication: Tetratopic pyrimidine-hydrazone ligands modified with terminal hydroxymethyl and acryloyl arms and their Pb(ii), Zn(ii), Cu(ii) and Ag(i) complexes.
• Authors of publication: Hutchinson, Daniel J.; Hanton, Lyall R.; Moratti, Stephen C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8205 - 8218
• a: 11.93796 ± 0.00015 Å
• b: 18.6842 ± 0.0002 Å
• c: 21.6335 ± 0.0002 Å
• α: 113.901 ± 0.0011°
• β: 92.2282 ± 0.0009°
• γ: 105.82 ± 0.0011°
• Cell volume: 4182.87 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2397
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No