Information card for entry 1551417

Structure parameters

• Formula: C192 H150 F24 Fe6 N36 O12 P4 S6
• Calculated formula: C192 H150 F24 Fe6 N36 O12 P4 S6
• SMILES: [Fe]12345[n]6cc7c8ccc9[n]([Fe]%10([N](=C9)c9ccc(cc9)OC)([n]9cc(c%11c[n]%12[Fe]%13%14%15([n]%16cc(c%17ccc%18[n]([Fe]%19([n]%20cc(c%21c[n]%22[Fe]%23%24([n]%25cc(c%26ccc%27[n]([Fe]%28([n]%29cc(c%30c[n]1c(c6cc7)cc%30)ccc%29C=[N]%28c1ccc(cc1)OC)([N](=C%27)c1ccc(cc1)OC)(N=C=S)N=C=S)c%26)ccc%25c%22cc%21)([n]1cc(c6ccc([n]4c6)C=[N]5c4ccc(cc4)OC)ccc1C=[N]%23c1ccc(cc1)OC)[n]1cc(c4ccc([n]%14c4)C=[N]%15c4ccc(cc4)OC)ccc1C=[N]%24c1ccc(cc1)OC)ccc%20C=[N]%19c1ccc(cc1)OC)([N](=C%18)c1ccc(cc1)OC)(N=C=S)N=C=S)c%17)ccc%16c%12cc%11)[n]1cc(c4ccc([n]2c4)C=[N]3c2ccc(cc2)OC)ccc1C=[N]%13c1ccc(cc1)OC)ccc9C=[N]%10c1ccc(cc1)OC)(N=C=S)N=C=S)c8.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 42.114 ± 0.003 Å
• b: 54.516 ± 0.003 Å
• c: 14.0878 ± 0.0009 Å
• α: 90°
• β: 107.763 ± 0.004°
• γ: 90°
• Cell volume: 30802 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2051
• Residual factor for significantly intense reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.3353
• Weighted residual factors for all reflections included in the refinement: 0.3902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No