Information card for entry 4122395

Structure parameters

• Formula: C24 H15 O4 S12
• Calculated formula: C24 H15 O4 S12
• SMILES: S1C2=C(SC1=C1Sc3c(S1)cc(O)c([O-])c3)SCCS2.S1C(SC2=C1SCCS2)=C1Sc2cc(O)c(O)cc2S1
• Title of publication: Hydrogen-Bond-Dynamics-Based Switching of Conductivity and Magnetism: A Phase Transition Caused by Deuterium and Electron Transfer in a Hydrogen-Bonded Purely Organic Conductor Crystal.
• Authors of publication: Ueda, Akira; Yamada, Shota; Isono, Takayuki; Kamo, Hiromichi; Nakao, Akiko; Kumai, Reiji; Nakao, Hironori; Murakami, Youichi; Yamamoto, Kaoru; Nishio, Yutaka; Mori, Hatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 12184
• a: 8.3968 ± 0.0007 Å
• b: 11.0492 ± 0.0005 Å
• c: 15.0735 ± 0.0005 Å
• α: 78.892 ± 0.005°
• β: 77.533 ± 0.011°
• γ: 89.288 ± 0.006°
• Cell volume: 1339.31 ± 0.15 ų
• Cell temperature: 50 K
• Ambient diffraction temperature: 50 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No