Information card for entry 4325013

Structure parameters

• Formula: C18 H16 Cl S8
• Calculated formula: C18 H16 Cl S8
• SMILES: [Cl-].S1C(SC2=C1CCC2)=C1SC=CS1.S1C(SC=C1)=C1SC2=C(S1)CCC2
• Title of publication: Syntheses, Crystal Structures, Transport Properties and First-Principles Electronic Structure Study of the (tTTF)2X (X = Br, I) Low-Dimensional Antiferromagnets
• Authors of publication: Marc Fourmigué; Eric W. Reinheimer; Ali Assaf; Olivier Jeannin; Ali Saad; Pascale Auban-Senzier; Pere Alemany; Antonio Rodríguez-Fortea; Enric Canadell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4171 - 4181
• a: 6.3908 ± 0.0004 Å
• b: 13.9355 ± 0.0005 Å
• c: 23.4274 ± 0.0006 Å
• α: 90°
• β: 90.623 ± 0.005°
• γ: 90°
• Cell volume: 2086.3 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No