Information card for entry 1557122

Structure parameters

• Formula: C68 H45 B F25 N5 O Rh
• Calculated formula: C68 H45 B F25 N5 O Rh
• 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: 13.01044 ± 0.00008 Å
• b: 20.05043 ± 0.00013 Å
• c: 26.99316 ± 0.00016 Å
• α: 90.7652 ± 0.0005°
• β: 97.9088 ± 0.0005°
• γ: 106.636 ± 0.0005°
• Cell volume: 6672.31 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No