Information card for entry 4111899

Structure parameters

• Common name: gammma-TBC3_Br_TCE2
• Formula: C28 H30 Br Cl6 S16
• Calculated formula: C28 H30 Br Cl6 S16
• SMILES: [Br-].ClC(Cl)CCl.ClC(Cl)CCl.S1C2=C3SC4=C(S3)SCCCSC3=C5SC(S3)=C3SC(=C(S3)SCCCSC1=C(S2)SCCCS5)SCCCS4
• Title of publication: Current-Induced Low-Resistance State and Its Crystal Structure of a TTF-Based Dimeric Donor Salt
• Authors of publication: Michio M. Matsushita; Tadashi Sugawara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12450 - 12451
• a: 12.35 ± 0.0009 Å
• b: 12.35 ± 0.0009 Å
• c: 29.748 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4537.2 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No