Information card for entry 7004320

Structure parameters

• Formula: C16 H16 Br S8
• Calculated formula: C16 H16 Br S8
• SMILES: C1(SC=CS1)=C1SC(=C(C)S1)C.[Br-].C1(SC=CS1)=C1SC(=C(C)S1)C
• Title of publication: A series of strongly one-dimensional organic metals with strictly uniform stacks: (o-DMTTF)2X (X = Cl, Br, I)
• Authors of publication: Fourmigué, Marc; Reinheimer, Eric W.; Dunbar, Kim R.; Auban-Senzier, Pascale; Pasquier, Claude; Coulon, Claude
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 4652
• a: 17.092 ± 0.0003 Å
• b: 17.092 ± 0.0003 Å
• c: 7.0582 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2061.96 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No