Information card for entry 1551416

Structure parameters

• Formula: C196 H165 Cl12 Fe6 N35 O24
• Calculated formula: C196 H165 Cl12 Fe6 N35 O24
• SMILES: c1(ccc(cc1)C)[N]1=Cc2[n]3cc(cc2)c2c[n]4c(cc2)c2[n]5cc(cc2)c2c[n]6c(cc2)C=[N](c2ccc(cc2)C)[Fe]26([N](=Cc6[n]2cc(cc6)c2c[n]6c(cc2)c2ccc7c[n]2[Fe]2896[N](=Cc6[n]2cc(cc6)c2c[n]6[Fe]%1045([N](=Cc6cc2)c2ccc(cc2)C)[N](=Cc2[n]%10cc(cc2)c2c[n]4[Fe]56([N](=Cc%10[n]6cc(cc%10)c6c[n]8c(cc6)C=[N]9c6ccc(cc6)C)c6ccc(C)cc6)([n]6cc(c8c[n]9[Fe]13(Cl)(Cl)[N](=Cc9cc8)c1ccc(cc1)C)ccc6c1[n]5cc(cc1)c1c[n]3[Fe]5(Cl)([N](=Cc3cc1)c1ccc(C)cc1)([N](=Cc1[n]5cc7cc1)c1ccc(C)cc1)Cl)[N](=Cc4cc2)c1ccc(C)cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(Cl)Cl.O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.C(#N)C.CC#N.C(#N)C.C(#N)C.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Two-stage directed self-assembly of a cyclic [3]catenane
• Authors of publication: Christopher S. Wood; Tanya K. Ronson; Ana M. Belenguer; Julian J. Holstein; Jonathan R. Nitschke
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 354 - 358
• a: 33.0443 ± 0.0019 Å
• b: 19.184 ± 0.0011 Å
• c: 41.84 ± 0.002 Å
• α: 90°
• β: 111.339 ± 0.002°
• γ: 90°
• Cell volume: 24705 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1228
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No