Information card for entry 1546825

Structure parameters

• Formula: C78 H52 B F24 Ir N2 P2
• Calculated formula: C78 H52 B F24 Ir N2 P2
• SMILES: [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1cccc2.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: 17.7616 ± 0.0004 Å
• b: 18.096 ± 0.0004 Å
• c: 25.5666 ± 0.0006 Å
• α: 90°
• β: 109.065 ± 0.003°
• γ: 90°
• Cell volume: 7766.7 ± 0.3 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: 0.0502
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No