Information card for entry 4001044

Structure parameters

• Formula: C7 H4 Br0.41 I0.85 S4 Se2
• Calculated formula: C5.5 H3 I1.14 S4 Se2
• SMILES: C1=C[Se]C(=C2SC3=C(SCS3)S2)[Se]1.I[Br-]I
• Title of publication: Organic Superconductivity Enhanced by Asymmetric-Anion Random Potential in (MDT-TS)I0.85Br0.41[MDT-TS = 5H-2-(1,3-diselenole-2-ylidene)-1,3,4,6-tetrathiapentalene]
• Authors of publication: Bando, Yoshimasa; Kawamoto, Tadashi; Mori, Takehiko; Kakiuchi, Toru; Sawa, Hiroshi; Takimiya, Kazuo; Otsubo, Tetsuo
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 3521
• a: 3.986 ± 0.003 Å
• b: 12.488 ± 0.001 Å
• c: 25.251 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.9 ± 1 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.0301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No