Information card for entry 1557117

Structure parameters

• Formula: C61 H39 B F24 N7 Rh
• Calculated formula: C61 H39 B F24 N7 Rh
• SMILES: C(#Cc1ccccn1)[Rh]123(C(=C)c4[n]1cccc4)=C1N(Cc4[n]3c(ccc4)CN3C=2N(C)C=C3)C=CN1C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)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: 12.9083 ± 0.0007 Å
• b: 14.2464 ± 0.0008 Å
• c: 20.148 ± 0.0015 Å
• α: 74.898 ± 0.006°
• β: 79.351 ± 0.005°
• γ: 89.459 ± 0.004°
• Cell volume: 3512.7 ± 0.4 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: 0.1176
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No