Information card for entry 1557118

Structure parameters

• Formula: C67 H62 B F24 N5 Rh
• Calculated formula: C67 H62 B F24 N5 Rh
• SMILES: [CH]12=[CH]3C4[CH]5=[CH](C1C4)[Rh]14235=C2N3Cc5cccc(CN6C=1N(C=C6)CCCCCCCCCCCCN2C=C3)[n]45.FC(c1cc(C(F)(F)F)cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(F)F.CCCCCC
• Title of publication: A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes.
• Authors of publication: Storey, Caroline M.; Kalpokas, Audrius; Gyton, Matthew R.; Krämer, Tobias; Chaplin, Adrian B.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2051 - 2057
• a: 11.7452 ± 0.0004 Å
• b: 16.7896 ± 0.0005 Å
• c: 18.5777 ± 0.0007 Å
• α: 84.062 ± 0.003°
• β: 73.668 ± 0.003°
• γ: 70.038 ± 0.003°
• Cell volume: 3304.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No