Information card for entry 1570088

Structure parameters

• Common name: bis(semiquinone) bithiophene
• Chemical name: SQ2Th2
• Formula: C117.02 H147.5 B2 Cl7.14 N12 O9.19 S2 Zn2
• Calculated formula: C117.024 H147.5 B2 Cl7.144 N12 O9.192 S2 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: 11.4225 ± 0.0003 Å
• b: 14.9204 ± 0.0004 Å
• c: 19.1678 ± 0.0005 Å
• α: 86.948 ± 0.001°
• β: 83.922 ± 0.001°
• γ: 73.176 ± 0.001°
• Cell volume: 3108.46 ± 0.14 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: 0.0461
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No