Information card for entry 1575066

Structure parameters

• Chemical name: Syn 1
• Formula: C65.1 H32.4 Cl16 N2
• Calculated formula: C56 H22 Cl16 N2
• Title of publication: Photostable triphenylmethyl-based diradicals with a degenerate singlet-triplet ground state and strong photoluminescence.
• Authors of publication: Arnold, Mona E.; Lebzelter, Anika; Thielert, Philipp; Blinder, Rémi; Schmid, Jonas; Zolg, Julia; Spatola, Emanuele; Jelezko, Fedor; von Delius, Max; Richert, Sabine; Kuehne, Alexander J. C.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 32
• Pages of publication: 14616 - 14624
• a: 8.2856 ± 0.0012 Å
• b: 17.898 ± 0.002 Å
• c: 21.953 ± 0.003 Å
• α: 108.813 ± 0.011°
• β: 97.313 ± 0.012°
• γ: 93.276 ± 0.011°
• Cell volume: 3039.8 ± 0.7 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1899
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No