Information card for entry 1515036

Structure parameters

• Formula: C74 H84 Cl Fe N5 O17
• Calculated formula: C74 H84 Cl Fe N5 O17
• SMILES: [Cl-].[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1cc2cc(c1)C(=O)NCCOC1=CCC(=CC1)OCCOCCOCCOCCOc1ccc(OCCNC2=O)cc1.C[n+]1cc2cc(c1)C(=O)NCCOc1ccc(OCCOC/C=C/COCCOc3ccc(cc3)OCCNC2=O)cc1
• 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: 11.106 ± 0.003 Å
• b: 17.783 ± 0.004 Å
• c: 19.841 ± 0.005 Å
• α: 95.61 ± 0.04°
• β: 100.94 ± 0.03°
• γ: 106.08 ± 0.03°
• Cell volume: 3649.6 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2361
• Residual factor for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections: 0.3955
• Weighted residual factors for significantly intense reflections: 0.2994
• Weighted residual factors for all reflections included in the refinement: 0.3955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8743
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No