Information card for entry 7709483

Structure parameters

• Formula: C57 H72 B F40 P2 Rh S8
• Calculated formula: C57 H72 B F40 P2 Rh S8
• SMILES: [P]1(CC[P]([Rh]21[H]C1C([H]2)C2CCC1C2)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1.FS(F)(F)(F)(c1cc([B-](c2cc(cc(S(F)(F)(F)(F)F)c2)S(F)(F)(F)(F)F)(c2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)c2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)cc(S(F)(F)(F)(F)F)c1)F
• Title of publication: MicroED characterization of a robust cationic σ-alkane complex stabilized by the [B(3,5-(SF5)2C6H3)4]− anion, via on-grid solid/gas single-crystal to single-crystal reactivity
• Authors of publication: Doyle, Laurence R.; Thompson, Emily A.; Burnage, Arron L.; Whitwood, Adrian C.; Jenkins, Huw T.; Macgregor, Stuart A.; Weller, Andrew S.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 19.5339 ± 0.0011 Å
• b: 19.016 ± 0.0014 Å
• c: 20.3007 ± 0.0009 Å
• α: 90°
• β: 91.727 ± 0.005°
• γ: 90°
• Cell volume: 7537.4 ± 0.8 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2369
• Residual factor for significantly intense reflections: 0.164
• Weighted residual factors for significantly intense reflections: 0.3631
• Weighted residual factors for all reflections included in the refinement: 0.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.671
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No