Information card for entry 4337289

Structure parameters

• Formula: C43 H42 F18 N16 O20 Pb3 S6
• Calculated formula: C43 H42 F18 N16 O20 Pb3 S6
• SMILES: C1c2cccc3C=[N]4N(C)c5cc(nc(C)[n]5[Pb]4([n]23)([OH]1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O)N(C)[N]1=Cc2cccc3C=[N]4N(C)c5cc6[n](c(C)[n]5[Pb]14([n]23)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)[Pb]12([N](=Cc3cccc(C[OH]2)[n]13)N6C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C
• Title of publication: Metal-induced isomerization of a molecular strand containing contradictory dynamic coordination sites.
• Authors of publication: Hutchinson, Daniel J.; James, Matthew P.; Hanton, Lyall R.; Moratti, Stephen C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 2122 - 2132
• a: 14.3516 ± 0.0009 Å
• b: 15.9545 ± 0.0009 Å
• c: 17.4788 ± 0.0011 Å
• α: 103.245 ± 0.002°
• β: 92.541 ± 0.003°
• γ: 102.89 ± 0.002°
• Cell volume: 3778.3 ± 0.4 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No