Information card for entry 4135377

Structure parameters

• Formula: C90 H114 K2 N4 O12
• Calculated formula: C90 H114 K2 N4 O12
• Title of publication: Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain: Antiferromagnetism in K-Doped p-Terphenyl
• Authors of publication: Gadjieva, Natalia A.; Szirmai, Péter; Sági, Olivér; Alemany, Pere; Bartholomew, Amymarie K.; Stone, Ilana; Conejeros, Sergio; Paley, Daniel W.; Hernández Sánchez, Raúl; Fowler, Brandon; Peurifoy, Samuel R.; Náfrádi, Bálint; Forró, László; Roy, Xavier; Batail, Patrick; Canadell, Enric; Steigerwald, Michael L.; Nuckolls, Colin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 27.8962 ± 0.0005 Å
• b: 13.02525 ± 0.00018 Å
• c: 22.6848 ± 0.0004 Å
• α: 90°
• β: 100.909 ± 0.0018°
• γ: 90°
• Cell volume: 8093.7 ± 0.2 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No