Information card for entry 1515035

Structure parameters

• Formula: C42 H46 Fe N2 O9
• Calculated formula: C42 H46 Fe N2 O9
• SMILES: [Fe]12345678([cH]9[cH]5[cH]7[cH]2[cH]89)[cH]2[cH]4[c]3([cH]6[cH]12)c1cc2C(=O)NCCOc3ccc(OCCOCCOCCOCCOc4ccc(OCCNC(=O)c(c2)c1)cc4)cc3
• 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: 13.831 ± 0.006 Å
• b: 16.175 ± 0.007 Å
• c: 18.572 ± 0.009 Å
• α: 90°
• β: 111.6 ± 0.06°
• γ: 90°
• Cell volume: 3863 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1588
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections: 0.2217
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0844
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No