Information card for entry 7227420

Structure parameters

• Common name: DTQopen
• Chemical name: 2,3-Bis(2,5-dimethylthiophen-3-yl)-5,6-dimethylbenzoquinone
• Formula: C20 H20 O2 S2
• Calculated formula: C20 H20 O2 S2
• SMILES: Cc1cc(c(C)s1)C1=C(c2cc(C)sc2C)C(=O)C(=C(C1=O)C)C
• Title of publication: Switching of the π-electronic conjugations in the reduction of a dithienylethene-fused p-benzoquinone
• Authors of publication: Saito, Eiji; Ako, Takumi; Kobori, Yasuhiro; Tsuda, Akihiko
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 2403
• a: 8.8493 ± 0.0014 Å
• b: 11.2288 ± 0.0018 Å
• c: 18.574 ± 0.003 Å
• α: 90°
• β: 90.45 ± 0.002°
• γ: 90°
• Cell volume: 1845.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No