Information card for entry 1557116

Structure parameters

• Formula: C64 H88
• Calculated formula: C64 H88
• SMILES: C12=C(CCC(=C1C(=C2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• 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: 14.635 ± 0.0007 Å
• b: 18.1373 ± 0.0009 Å
• c: 22.0161 ± 0.001 Å
• α: 79.631 ± 0.004°
• β: 75.201 ± 0.004°
• γ: 74.12 ± 0.004°
• Cell volume: 5396.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.2653
• Weighted residual factors for all reflections included in the refinement: 0.2812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No