Information card for entry 1570087

Structure parameters

• Common name: bis(semiquinone) thiophene
• Chemical name: SQ2Th
• Formula: C108.27 H130.17 B2 Cl2.73 N12 O5.63 S Zn2
• Calculated formula: C108.269 H130.173 B2 Cl2.728 N12 O5.635 S Zn2
• Title of publication: Variation from closed-shell to open shell electronic structures in oligothiophene bis(dioxolene) complexes.
• Authors of publication: Miller, Paul D.; Shultz, David A.; Mengell, Joshua; Kirk, Martin L.; Wojtas, Lukasz
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12264 - 12276
• a: 12.3174 ± 0.0006 Å
• b: 13.2142 ± 0.0006 Å
• c: 33.891 ± 0.002 Å
• α: 98.9882 ± 0.0012°
• β: 92.331 ± 0.002°
• γ: 98.306 ± 0.002°
• Cell volume: 5380.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No