Information card for entry 1559073

Structure parameters

• Formula: C12 H2.5 O4 S8
• Calculated formula: C12 H2.5 O4 S8
• Title of publication: Crystal structure and metallization mechanism of the π-radical metal TED
• Authors of publication: Kobayashi, Yuka; Hirata, Kazuto; Hood, Samantha; Yang, Hui; Walsh, Aron; Matsushita, Yoshitaka; Ishioka, Kunie
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 3.7464 ± 0.0002 Å
• b: 11.8946 ± 0.0006 Å
• c: 20.2094 ± 0.0011 Å
• α: 90°
• β: 93.506 ± 0.002°
• γ: 90°
• Cell volume: 898.88 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No