Information card for entry 1570089

Structure parameters

• Common name: bis(semiquinone) terthiophene
• Chemical name: SQ2Th3
• Formula: C116.41 H126.41 B2 Cl19.23 N12 O4 S3 Zn2
• Calculated formula: C116.408 H126.408 B2 Cl19.224 N12 O4 S3 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: 13.953 ± 0.0004 Å
• b: 19.5674 ± 0.0005 Å
• c: 25.3044 ± 0.0006 Å
• α: 73.786 ± 0.001°
• β: 89.414 ± 0.001°
• γ: 76.8 ± 0.001°
• Cell volume: 6448 ± 0.3 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: 0.0639
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No