Information card for entry 1575399

Structure parameters

• Formula: C104 H68 Cd2 N12 O10
• Calculated formula: C104 H68 Cd2 N12 O10
• 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: 11.2321 ± 0.0001 Å
• b: 18.6009 ± 0.0002 Å
• c: 21.5863 ± 0.0002 Å
• α: 84.55 ± 0.001°
• β: 89.837 ± 0.001°
• γ: 79.411 ± 0.001°
• Cell volume: 4412.63 ± 0.08 ų
• Cell temperature: 99.95 ± 0.16 K
• Ambient diffraction temperature: 99.95 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No