Information card for entry 7708614

Structure parameters

• Formula: C46 H66 B Cu N4 O3
• Calculated formula: C46 H66 B Cu N4 O3
• 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: 16.4325 ± 0.0002 Å
• b: 21.3202 ± 0.0004 Å
• c: 25.9216 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9081.5 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No