Information card for entry 1569761

Structure parameters

• Formula: C56 H40 Cu F6 N6 O2 P
• Calculated formula: C56 H40 Cu F6 N6 O2 P
• Title of publication: Photochemical charge accumulation in a heteroleptic copper(i)-anthraquinone molecular dyad <i>via</i> proton-coupled electron transfer.
• Authors of publication: Xie, Zhu-Lin; Gupta, Nikita; Niklas, Jens; Poluektov, Oleg G.; Lynch, Vincent M.; Glusac, Ksenija D.; Mulfort, Karen L.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 10219 - 10235
• a: 10.8051 ± 0.0003 Å
• b: 13.6401 ± 0.0003 Å
• c: 20.0438 ± 0.0005 Å
• α: 82.066 ± 0.002°
• β: 88.421 ± 0.002°
• γ: 72.642 ± 0.002°
• Cell volume: 2792.3 ± 0.13 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0491
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No