Information card for entry 1546826

Structure parameters

• Formula: C81 H59 B F24 Ir N2 P2
• Calculated formula: C81 H59 B F24 Ir N2 P2
• 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: 17.3484 ± 0.0002 Å
• b: 17.38548 ± 0.00019 Å
• c: 29.3494 ± 0.0003 Å
• α: 81.8139 ± 0.0009°
• β: 77.513 ± 0.001°
• γ: 62.9306 ± 0.0012°
• Cell volume: 7686.07 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No