Information card for entry 7708903

Structure parameters

• Formula: C157 H126 Cl6 Cu2 F2 N4
• Calculated formula: C157 H126 Cl6 Cu2 F2 N4
• Title of publication: Straightforward synthesis of [Cu(NHC)(alkynyl)] and [Cu(NHC)(thiolato)] complexes (NHC = N-heterocyclic carbene).
• Authors of publication: Ibni Hashim, Ishfaq; Scattolin, Thomas; Tzouras, Nikolaos V.; Bourda, Laurens; Van Hecke, Kristof; Ritacco, Ida; Caporaso, Lucia; Cavallo, Luigi; Nolan, Steven P.; Cazin, Catherine S. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 231 - 240
• a: 13.3492 ± 0.0003 Å
• b: 22.3222 ± 0.0004 Å
• c: 23.8523 ± 0.0005 Å
• α: 115.904 ± 0.002°
• β: 96.6271 ± 0.0017°
• γ: 97.9268 ± 0.0016°
• Cell volume: 6208.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0873
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No