Information card for entry 7030932

Structure parameters

• Formula: C110 H105 F48 N39 O53 Pb8 S16
• Calculated formula: C110 H105 F48 N39 O53 Pb8 S16
• SMILES: C1c2cccc3C=[N]4N(C)c5cc6[n](c(C)[n]5[Pb]4([n]23)([OH]1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O)[Pb]1([N](=Cc2cc3C=[N]4N(C)c5cc7[n](c(C)[n]5[Pb]4([n]3c(c3ccccc3)[n]12)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)[Pb]12([N](=Cc3cccc(C[OH]2)[n]13)N7C)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O)N6C)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O.C1c2cccc3C=[N]4N(C)c5cc6[n](c(C)[n]5[Pb]4([n]23)([OH]1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O)[Pb]1([N](=Cc2cc3C=[N]4N(C)c5cc7[n](c(C)[n]5[Pb]4([n]3c(c3ccccc3)[n]12)([N]#CC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)[Pb]12([N](=Cc3cccc(C[OH]2)[n]13)N7C)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O)N6C)(OS(=O)(C(F)(F)F)=O)OS(=O)(=O)C(F)(F)F.C(#N)C.C(#N)C.C(#N)C.C(#N)C.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: 18.0882 ± 0.0018 Å
• b: 19.955 ± 0.003 Å
• c: 26.553 ± 0.003 Å
• α: 70.191 ± 0.005°
• β: 87.643 ± 0.005°
• γ: 87.432 ± 0.005°
• Cell volume: 9004.7 ± 1.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0946
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No