Information card for entry 7127352

Structure parameters

• Formula: C106 H122 Cu2 N6 P2 S2
• Calculated formula: C106 H122 Cu2 N6 P2 S2
• 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: 16.7653 ± 0.0004 Å
• b: 16.7976 ± 0.0003 Å
• c: 17.4582 ± 0.0003 Å
• α: 99.123 ± 0.001°
• β: 103.295 ± 0.002°
• γ: 92.374 ± 0.002°
• Cell volume: 4708.68 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No