Information card for entry 1516831

Structure parameters

• Formula: C44 H32 B2 Cl2 F8 Fe N6
• Calculated formula: C44 H32 B2 Cl2 F8 Fe N6
• SMILES: [Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)CCl)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(cc1)CCl)c1[n]4cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Active-template synthesis of “click” [2]rotaxane ligands: self-assembly of mechanically interlocked metallo-supramolecular dimers, macrocycles and oligomers
• Authors of publication: Noor, Asif; Moratti, Stephen C.; Crowley, James D.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4283
• a: 17.892 ± 0.005 Å
• b: 14.886 ± 0.005 Å
• c: 15.952 ± 0.005 Å
• α: 90°
• β: 110.371 ± 0.005°
• γ: 90°
• Cell volume: 3983 ± 2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No