Information card for entry 1546831

Structure parameters

• Formula: C68 H47 B F24 N2 P Rh
• Calculated formula: C68 H47 B F24 N2 P Rh
• SMILES: [Rh]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: 12.7985 ± 0.0005 Å
• b: 24.8791 ± 0.0009 Å
• c: 19.8716 ± 0.0005 Å
• α: 90°
• β: 99.467 ± 0.003°
• γ: 90°
• Cell volume: 6241.2 ± 0.4 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: 0.0612
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No