Information card for entry 7114447

Structure parameters

• Common name: pentamethylcyclopentenyl tetrakis(pentafluorophenyl)borate
• Formula: C34 H17 B F20
• Calculated formula: C34 H17 B F20
• SMILES: [C@H]1(C(=C([C+]([C@H]1C)C)C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[C@@H]1(C(=C([C+]([C@@H]1C)C)C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: The crystal structure of the ‘pentamethylcyclopentadienyl cation’ is that of the pentamethylcyclopentenyl cationElectronic supplementary information (ESI) available: DFT calculations. See http://www.rsc.org/suppdata/cc/b2/b205081a/
• Authors of publication: Jones, Jamie N.; Cowley, Alan H.; Macdonald, Charles L. B.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1520
• a: 13.202 ± 0.003 Å
• b: 13.757 ± 0.003 Å
• c: 17.409 ± 0.004 Å
• α: 90°
• β: 90.07 ± 0.03°
• γ: 90°
• Cell volume: 3161.8 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.1034
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No