Information card for entry 1569760

Structure parameters

• Formula: C56 H41 Cu N6 O2
• Calculated formula: C56 H41 Cu N6 O2
• 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: 16.4587 ± 0.0002 Å
• b: 13.3487 ± 0.00017 Å
• c: 20.0214 ± 0.0002 Å
• α: 90°
• β: 102.204 ± 0.0013°
• γ: 90°
• Cell volume: 4299.34 ± 0.09 ų
• Cell temperature: 100.03 ± 0.13 K
• Ambient diffraction temperature: 100.03 ± 0.13 K
• Number of distinct elements: 5
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No