Information card for entry 7109149

Structure parameters

• Formula: C37 H37 F12 N15 O15 Pb2 S4
• Calculated formula: C37 H37 F12 N15 O15 Pb2 S4
• SMILES: c1[n]2c(cc3[n]1[Pb]145([N](=Cc6cccc(C=[N]4N(C)c4cccc[n]54)[n]16)N3C)[OH2])N(C)[N]1=Cc3cccc4C=[N]5N(c6cccc[n]6[Pb]215([n]34)([O]=S(O)(C(F)(F)F)=O)([O]=S(O)(C(F)(F)F)=O)[O]=S(O)(C(F)(F)F)=O)C.C(F)(F)(F)S(=O)(=O)[O-].CN(=O)=O
• Title of publication: Large shape-persistent metal-invertible 15-Nsp2-donor-atom macrocycles functioning as trinucleating ligands
• Authors of publication: Adrian-Mihail Stadler; Ji-Jun Jiang; Hai-Ping Wang; Corinne Bailly
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3784
• a: 12.0938 ± 0.0007 Å
• b: 15.8194 ± 0.0009 Å
• c: 16.3813 ± 0.001 Å
• α: 69.747 ± 0.001°
• β: 68.929 ± 0.001°
• γ: 77.743 ± 0.001°
• Cell volume: 2729.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No