Information card for entry 4337290

Structure parameters

• Formula: C38 H43 F9 N15 O18 S3 Zn3
• Calculated formula: C38 H43 F9 N15 O18 S3 Zn3
• SMILES: C1c2cccc3C=[N]4N(C)c5cc(nc(C)[n]5[Zn]4([n]23)([OH]1)([OH2])[OH2])N(C)/N=C/c1cccc2C=[N]3N(C)c4cc5[n](c(C)[n]4[Zn]3([n]12)([OH2])([OH2])[OH2])[Zn]12([N](=Cc3cccc(C[OH]2)[n]13)N5C)([O])[O].C(F)(F)(F)S(=O)(=O)[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: 23.791 ± 0.004 Å
• b: 8.4896 ± 0.0016 Å
• c: 40.356 ± 0.007 Å
• α: 90°
• β: 103.753 ± 0.006°
• γ: 90°
• Cell volume: 7917 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.092
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No