Information card for entry 7708611

Structure parameters

• Formula: C46 H66 B Cu N4 O2 S
• Calculated formula: C46 H66 B Cu N4 O2 S
• SMILES: [Cu](=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C1(SC(=N\c2ccccc2)/N1C(C)(C)C)B1OC(C)(C)C(O1)(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: 10.9964 ± 0.0002 Å
• b: 11.2752 ± 0.0002 Å
• c: 19.2382 ± 0.0003 Å
• α: 93.552 ± 0.001°
• β: 103.108 ± 0.002°
• γ: 90.514 ± 0.001°
• Cell volume: 2318.02 ± 0.07 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: 0.0331
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No