Information card for entry 1575397

Structure parameters

• Formula: C50 H34 Cd N6 O5
• Calculated formula: C50 H34 Cd N6 O5
• Title of publication: Regulating through-space charge transfer interactions in donor-acceptor MOFs for thermally activated delayed fluorescence and X-ray scintillators.
• Authors of publication: Yan, Xinyue; Song, Shi-Yu; Liang, Shicong; Liu, Kai-Kai; Liu, Xiao-Ting; Lu, Chao
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 16770 - 16779
• a: 16.14702 ± 0.00014 Å
• b: 26.9656 ± 0.0002 Å
• c: 9.27142 ± 0.00009 Å
• α: 90°
• β: 104.851 ± 0.001°
• γ: 90°
• Cell volume: 3902.06 ± 0.06 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No