Information card for entry 7708615

Structure parameters

• Formula: C46 H64 B Cu N2 O2 S
• Calculated formula: C46 H64 B Cu N2 O2 S
• Title of publication: A Stable Ring-Expanded NHC-Supported Copper Boryl and its Reactivity towards Heterocumulenes
• Authors of publication: Horsley Downie, Thomas Mardale; Charman, Rex S. C.; Hall, Jonathan W.; Mahon, Mary F.; Lowe, John P.; Liptrot, David Jonathan
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 10.444 ± 0.0005 Å
• b: 12.3254 ± 0.0005 Å
• c: 19.4836 ± 0.0008 Å
• α: 76.032 ± 0.004°
• β: 88.81 ± 0.003°
• γ: 67.215 ± 0.004°
• Cell volume: 2236.54 ± 0.19 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0489
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No