Information card for entry 1557121

Structure parameters

• Formula: C54 H37 B F24 N5 Rh
• Calculated formula: C54 H37 B F24 N5 Rh
• SMILES: [CH]12=[CH]3C4[CH]5=[CH](C1C4)[Rh]14235=C2N(C=CN2Cc2cccc(CN3C=1N(C=C3)C)[n]42)C.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(c1)C(F)(F)F
• 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: 16.95902 ± 0.00018 Å
• b: 18.45666 ± 0.00019 Å
• c: 34.7576 ± 0.0003 Å
• α: 90°
• β: 98.7133 ± 0.001°
• γ: 90°
• Cell volume: 10753.8 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No