Information card for entry 1574695

Structure parameters

• Formula: C46 H64 Cl2 O3
• Calculated formula: C45.9999 H63.9998 Cl1.9999 O3
• Title of publication: Photoexcited and ground-state diradical(oid) character in a triquino[3]radialene
• Authors of publication: Hillier, Bethany K.; de Clercq, Damon M.; Bortolussi, Stephen D. S.; Capomolla, Simona S.; Nielsen, Michael P.; Młodzikowska-Pieńko, Katarzyna; Gershoni-Poranne, Renana; Schmidt, Timothy W.; Peeks, Martin D.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 11331 - 11338
• a: 13.12 ± 0.003 Å
• b: 14.55 ± 0.003 Å
• c: 22.23 ± 0.004 Å
• α: 90°
• β: 97.27 ± 0.03°
• γ: 90°
• Cell volume: 4209.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No