Information card for entry 7708610

Structure parameters

• Formula: C37 H59 B Cu N2 O2
• Calculated formula: C34 H52 B Cu N2 O2
• SMILES: [Cu](=C1N(c2c(C(C)C)cccc2C(C)C)CCCN1c1c(C(C)C)cccc1C(C)C)B1OC(C(O1)(C)C)(C)C
• 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: 12.5417 ± 0.0001 Å
• b: 15.3496 ± 0.0001 Å
• c: 19.7734 ± 0.0002 Å
• α: 90°
• β: 100.749 ± 0.001°
• γ: 90°
• Cell volume: 3739.79 ± 0.06 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No