Information card for entry 7708616

Structure parameters

• Formula: C54 H68 B Cu N4 O3
• Calculated formula: C54 H68 B Cu N4 O3
• SMILES: [Cu](=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(=O)N(c2ccccc2)[B]21OC(C(O2)(C)C)(C)C)c1ccccc1.c1ccccc1
• 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: 13.1041 ± 0.0001 Å
• b: 20.9155 ± 0.0002 Å
• c: 19.005 ± 0.0002 Å
• α: 90°
• β: 107.294 ± 0.001°
• γ: 90°
• Cell volume: 4973.38 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No