Information card for entry 7127357

Structure parameters

• Formula: C44 H57 Cu N3 O P
• Calculated formula: C44 H57 Cu N3 O P
• SMILES: [Cu](N(C(C)C)C(=O)P(c1ccccc1)c1ccccc1)=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: The first ring-expanded NHC-copper(i) phosphides as catalysts in the highly selective hydrophosphination of isocyanates.
• Authors of publication: Horsley Downie, Thomas M.; Hall, Jonathan W.; Collier Finn, Thomas P.; Liptrot, David J.; Lowe, John P.; Mahon, Mary F.; McMullin, Claire L.; Whittlesey, Michael K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 87
• Pages of publication: 13359 - 13362
• a: 12.5486 ± 0.0001 Å
• b: 18.9533 ± 0.0001 Å
• c: 17.66 ± 0.0001 Å
• α: 90°
• β: 106.233 ± 0.001°
• γ: 90°
• Cell volume: 4032.76 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No