Information card for entry 1548233

Structure parameters

• Formula: C12 H4 I4 O2 S4
• Calculated formula: C12 H4 I4 O2 S4
• SMILES: IC1=C(I)C(=O)C(=C(I)C1=O)I.S1C(SC=C1)=C1SC=CS1
• Title of publication: Quantum ferroelectricity in charge-transfer complex crystals
• Authors of publication: Sachio Horiuchi; Kensuke Kobayashi; Reiji Kumai; Nao Minami; Fumitaka Kagawa; Yoshinori Tokura
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7469
• a: 7.0996 ± 0.0014 Å
• b: 7.7287 ± 0.0014 Å
• c: 9.7508 ± 0.0016 Å
• α: 111.648 ± 0.007°
• β: 107.843 ± 0.007°
• γ: 94.7 ± 0.008°
• Cell volume: 461.74 ± 0.15 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.68889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No