Information card for entry 7116084

Structure parameters

• Formula: C12 H8 O4 S4
• Calculated formula: C12 H8 O4 S4
• SMILES: C1(Sc2c(cc(O)c(c2)O)S1)=C1SC2=C(OCCO2)S1
• Title of publication: Solid-solid phase interconversion in an organic conductor crystal: hydrogen-bond-mediated dynamic changes in pi-stacked molecular arrangement and physical properties
• Authors of publication: Junya Yoshida; Akira Ueda; Akiko Nakao; Reiji Kumai; Hironori Nakao; Youichi Murakami; Hatsumi Mori
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15557
• a: 3.999 ± 0.003 Å
• b: 29.96 ± 0.03 Å
• c: 10.493 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1257.2 ± 1.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No