Information card for entry 1515038

Structure parameters

• Formula: C76 H92 Cl Fe N5 O17 S2
• Calculated formula: C76 H92 Cl Fe N5 O17 S2
• SMILES: O=C1NCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccc(OCCNC(=O)c3cc1cc(c3)[c]13[cH]4[cH]5[Fe]6789%1034([cH]1[cH]56)[cH]1[cH]7[cH]9[cH]%10[cH]81)cc2.SCCCOCCOc1ccc(cc1)OCCNC(=O)c1c[n+](C)cc(c1)C(=O)NCCOc1ccc(cc1)OCCOCCCS.[Cl-]
• Title of publication: Solution and surface-confined chloride anion templated redox-active ferrocene catenanes
• Authors of publication: Evans, Nicholas H.; Rahman, Habibur; Leontiev, Alexandre V.; Greenham, Neil D.; Orlowski, Grzegorz A.; Zeng, Qiang; Jacobs, Robert M. J.; Serpell, Christopher J.; Kilah, Nathan L.; Davis, Jason J.; Beer, Paul D.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1080
• a: 14.26 ± 0.001 Å
• b: 39.5 ± 0.001 Å
• c: 14.26 ± 0.001 Å
• α: 90°
• β: 95.55 ± 0.01°
• γ: 90°
• Cell volume: 7994.6 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1922
• Residual factor for significantly intense reflections: 0.173
• Weighted residual factors for all reflections: 0.3951
• Weighted residual factors for significantly intense reflections: 0.3682
• Weighted residual factors for all reflections included in the refinement: 0.3951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0676
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No