Information card for entry 4337291

Structure parameters

• Formula: C72 H78 Ag3 F6 N30 O10 S2
• Calculated formula: C72 H78 Ag3 F6 N30 O10 S2
• SMILES: C(c1cccc2C=[N]3[Ag]4([n]12)[n]1c(C[OH]4)cccc1C=NN(C)c1cc(nc(C)n1)N(C)N=Cc1cccc2C=[N]4N(C)c5cc(nc(C)n5)N(C)N=Cc5cccc(CO)[n]5[Ag]5[n]6c(C=[N]5N(c5cc(N(C)[N]7=Cc8cccc(C=NN(c9cc(N3C)nc(C)n9)C)[n]8[Ag]47[n]12)nc(C)n5)C)cccc6CO)O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• 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: 15.906 ± 0.0004 Å
• b: 20.1642 ± 0.0006 Å
• c: 28.7161 ± 0.0012 Å
• α: 90°
• β: 98.747 ± 0.003°
• γ: 90°
• Cell volume: 9103 ± 0.5 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.11
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No