Information card for entry 1546828

Structure parameters

• Formula: C68 H47 B F24 Ir N2 P
• Calculated formula: C68 H47 B F24 Ir N2 P
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([n]5ccccc5c5[n]1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Rotaxane synthesis exploiting the M( <scp>i</scp> )/M( <scp>iii</scp> ) redox couple
• Authors of publication: Emerson-King, Jack; Knighton, Richard C.; Gyton, Matthew R.; Chaplin, Adrian B.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 11645 - 11655
• a: 12.8095 ± 0.0002 Å
• b: 24.9098 ± 0.0004 Å
• c: 19.7755 ± 0.0003 Å
• α: 90°
• β: 100.243 ± 0.0016°
• γ: 90°
• Cell volume: 6209.45 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No